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4-(6-hydroxypyridin-3-yl)-4-oxobutyric acid is a 4-oxo monocarboxylic acid that is succinic acid in which one of the carboxyl hydroxy groups is substituted by a 6-hydroxypyridin-3-yl group. It is a monohydroxypyridine, a 4-oxo monocarboxylic acid and an aromatic ketone. It derives from a succinic acid. It is a conjugate acid of a 4-(6-hydroxypyridin-3-yl)-4-oxobutyrate.

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Leu-Tyr is a dipeptide formed from L-leucine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-leucine and a L-tyrosine.

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O-octanoyl-D-carnitine is an O-acyl-D-carnitine in which the acyl group specified as octanoyl. It is an O-octanoylcarnitine and an O-acyl-D-carnitine. It is an enantiomer of an O-octanoyl-L-carnitine.

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Brevipolide A is a pyranone that is a carboxylic ester of trans-4-coumaric acid. It is isolated from the whole plant of Hyptis brevipes and has been found to exhibit cytotoxicity against HT-29 cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a member of phenols, a member of cyclopropanes, a cinnamate ester and a member of 2-pyranones. It derives from a trans-4-coumaric acid.

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Beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp is a linear amino trisaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.

-3.6417415 8.872155 5.427512 -0.71228373 0.7687912 -25.33184 2.886587 -0.78608125 15.269951 5.729505 -0.77215517 -6.820404 -12.063297 8.233934 6.311497 -3.509775 6.740799 -11.17285 -29.855234 14.134892 -7.050887 -18.814169 -14.158138 -6.500392 -10.976693 2.816549 3.4184935 7.470147 2.0028825 -7.3593216 3.055158 -2.343244 4.1032004 11.104006 21.169403 0.19313943 -6.79157 12.531483 3.3900175 0.27957863 -14.058364 4.786516 -2.36844 1.6353372 -3.9096923 0.53858864 -1.1076924 9.382984 -1.5463825 26.483078 8.889222 -3.8604295 12.765242 1.8578576 18.888319 0.13692938 -4.987327 12.330558 -4.583943 -3.1429791 5.6783204 -9.356169 1.5735579 6.6827927 -7.780188 -0.2158545 5.5155535 5.3411765 -1.6555718 -9.703211 1.2744743 6.075592 -12.320818 5.235711 0.20912445 -8.515176 -20.865133 13.982514 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194477 -0.50835365 -0.63993907 4.3442273 -1.9256668 -6.2689643 10.866376 4.1968827 -0.30989927 -4.569963 11.990114 -0.7918538 -17.53771 -0.68950176 11.661287 5.1059155 -1.4943489 2.90046 2.5177484 5.787434 -9.335433 7.8587837 5.4459906 -2.9877646 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.83239 4.1723437 -14.823813 -4.65762 8.071709 -23.878445 19.86718 10.223584 -15.570824 10.235924 -0.11029601 5.890707 -15.353362 20.516405 26.683113 5.5546026 6.6991653 -4.364279 19.973495 17.067009 -10.59051 0.043942742 5.359038 5.687135 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367555 5.114836 -12.43861 5.0127115 0.21614589 7.2066507 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551535 -11.084051 -1.0843719 7.4346123 -3.4042695 35.31741 9.362168 -13.594612 -0.10320934 9.814903 14.101135 10.698383 -3.1319087 -4.1172023 0.97272086 16.554815 16.061743 -3.8279228 -2.1670516 -13.540986 2.7911217 -12.452092 0.31195474 1.35331 -4.8303947 4.324677 -10.554864 4.408814 -1.2951686 8.643358 6.6898656 2.99246 8.53321 0.7398003 9.830165 2.3937423 1.545279 2.6700692 2.857987 1.4173591 -1.9017887 6.8841615 16.625664 6.6409173 -1.3276876 -2.8442123 0.7935835 -0.20725223 10.26616 2.808643 -2.8236966 -9.599147 -4.775314 -6.6017227 10.4386015 -3.0960484 0.46708792 6.487037 -8.092991 -2.9375007 -1.3452015 -0.9847477 12.499077 -5.117874 -12.324971 -11.976736 3.8907154 5.6877527 5.947919 0.2658199 3.0839448 3.328326 2.5603015 -3.328659 1.5162159 13.570319 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471718 -1.0291195 -2.8568513 10.682804 3.3170166 1.9003752 -8.680937 -3.494672 -2.4131582 4.48814 4.314873 -8.492173 7.128312 8.663003 10.4369545 0.106934175 -18.49084 -8.429579 4.7308 -9.052514 -8.479872 3.4528375 -1.2123084 2.3184426 -5.244109 9.2020035 6.9119062 12.634853 -2.559824 1.4023806 1.0362087 1.3544112 1.3557961 19.317888 18.253464 -1.7847242 -8.603496 9.173967 8.298862 0.6277058 -3.5611424 2.8585973 0.028369173 12.695848 -11.488305 -7.423477 -4.9910636 15.461267 4.7435975 6.320052 -7.491458 22.012423 -1.8381581 5.521445 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625

Sulfamide is the simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to two amino groups and by double bonds to two oxygen atoms.

-0.6853687 0.48237464 -1.7241352 0.56559265 0.5529624 -1.9849553 -1.3047493 0.7513547 -0.031455897 0.5478341 1.4567338 -1.9824115 -0.678908 0.35047266 0.66741633 -1.864348 -0.41457015 -1.1651706 -3.5933554 1.7000865 -1.937514 -0.96328896 -0.13344923 -0.58433384 -0.27553043 -0.018140107 -0.8152945 0.26653576 -1.7257313 -1.139084 -1.0546093 0.07284726 0.572766 2.9044628 0.5118322 0.46722785 -1.5184087 1.0044404 0.58240414 -0.7775568 -0.43617117 0.55336803 0.22531778 0.89077294 -2.0847483 0.09451659 1.418952 -0.8884846 -1.4805467 1.0832905 0.024048783 0.9606454 1.0296009 0.81905425 -0.9305562 1.7206098 -1.3196112 -0.42415002 -1.2064854 -1.8682402 0.74365306 0.15044352 0.50972044 -0.5061536 -2.6641726 0.73714685 0.89511794 1.6826653 -0.49418515 1.1455405 1.0713018 0.04327157 -1.3122844 -0.8082755 -1.1523412 -1.4779129 -1.4884956 1.7035544 2.4497051 3.2152088 0.5670841 -1.0529535 -1.1051402 1.5728996 0.26810262 -0.43077683 -1.4698594 1.1128545 1.6932424 -0.02936785 -1.0762482 -0.92054105 -1.7824376 0.94259095 -0.80227375 0.36521447 2.4638708 -1.6950412 -0.931338 1.3246624 -0.5812658 0.22281383 -1.3641316 1.3020247 0.93419886 -0.647669 0.40087938 -0.7893883 0.19640553 0.44318497 -3.118998 0.7037252 0.09157234 -0.56710756 1.2024962 0.63606 1.2368743 0.38773546 -0.52159077 2.7827072 1.0263917 -0.88695455 -2.2130532 -1.6118555 0.74194753 -0.27730775 2.3874707 -0.276825 -0.08873888 0.89102924 1.8048913 -1.0044514 0.13396603 1.6733572 0.92115533 -0.39841717 1.4588404 -0.9041437 0.7873499 0.73223203 -0.47224537 -0.46588224 -0.054430433 -0.24752387 2.8162427 0.39836067 -2.2510796 2.4209561 -0.68742114 -0.73639953 2.16675 -1.3182087 1.1393696 -1.1552371 -0.937716 0.8916505 1.5080552 -0.17975083 0.12777835 -0.2569737 -0.016871214 -0.8763754 -1.7577357 1.5711609 1.0672749 -2.0271654 2.2980132 0.76923054 -1.1466646 -0.8699559 0.7281535 0.044675834 1.8098038 -0.12428107 0.64511096 0.40244752 1.8780156 1.1326455 -0.20359044 -0.6125082 -0.0038270503 1.3539107 -0.9360683 -1.0520582 0.8594632 1.8256341 -0.24602157 0.49246553 1.3470643 0.29363632 2.3639648 1.1723298 1.4584736 0.49056607 -0.5258666 -0.44808117 1.4103652 0.14264195 0.021253392 -0.817675 -1.2807777 -3.4582317 1.8333364 1.6012132 0.72491753 0.7843754 -0.084137544 0.1631847 1.0127336 1.8735881 -1.1789163 1.532496 -0.10227452 1.257528 1.4587929 0.5684384 -0.032618843 0.8255731 -1.2727683 0.10156363 -0.26836294 -2.2317758 -1.6508427 0.32366312 -1.1806282 -1.7439167 0.13895518 -0.6948952 0.7200637 0.31763333 0.24184395 3.5700197 -0.28899506 0.8436675 -0.28096417 1.2923769 1.1707226 0.5612278 -0.43007666 -0.2626969 0.4716809 -1.2361525 -1.0022883 0.63768935 -1.4741442 -0.45957515 2.5751812 -0.74714804 -0.6131443 -0.70261455 -0.17159766 0.63430846 1.3051252 0.9610375 -1.598806 1.0628763 0.13354936 -1.4490743 0.6752651 -1.0468432 0.4302467 -1.0396315 0.37881553 1.0841166 0.6114 -1.9075344 0.43146038 1.9691589 0.49170935 1.4818028 -0.09814888 -0.11079704 0.54380584 1.8505958 2.2541633 -1.4646885 0.564931 -0.19736171 0.99714506 -0.8965037 -1.1424936 -1.8306024 -0.6646576 1.3380992 2.8254962 -2.5624123 1.6140872 0.9338505 1.1559051 -0.09788167 2.7140157 -2.2192547 1.2557075 -0.5238043 0.21615756 -1.1467438 -0.09332153 1.2181423 0.9140815 0.4773678

N(omega),N'(omega)-dimethyl-L-arginine zwitterion is an amino acid zwitterion obtained from N(omega),N'(omega)-dimethyl-L-arginine by transfer of a proton from the carboxylic acid group to the alpha-amino group. It is a tautomer of a N(omega),N'(omega)-dimethyl-L-arginine.

-0.09660846 0.6977196 0.6297475 -4.1328473 0.14344585 -3.0263894 -0.9237151 2.4745514 -3.482407 3.4871182 4.808762 -4.380384 1.520668 -3.8604164 -0.40958253 -2.8206108 -2.449914 -0.91369367 -3.76787 1.6032475 -5.5058165 -4.3171597 -4.3947024 -5.7781386 -1.4117156 3.0052385 2.9481444 2.056518 -2.3480859 -5.7401996 -0.63245124 -3.791792 -0.6256407 4.7394185 2.5920198 2.888168 -1.4535813 4.861886 0.96754426 5.181805 -2.9607615 -3.064435 -1.6840494 0.524825 -2.7422938 0.7378675 1.1493243 -0.33778527 -2.906932 3.827355 5.4432993 -0.13431671 2.614055 2.5461705 3.80229 -1.2958798 2.8181264 0.96199745 -1.4984663 -0.89996153 1.7517421 -1.7364639 3.345029 2.902781 -1.2202796 2.0434148 1.8905035 -0.42373466 -0.15516475 0.23010483 0.8974211 2.0152323 -4.876944 0.5316703 -3.4053183 -0.49122408 -2.9999197 -1.4322215 0.45238924 3.7972069 -4.169744 -3.2419882 -2.3809009 4.0826883 1.6657674 -3.3952096 0.9169185 2.7705374 2.1765194 2.204862 -1.1645889 2.5686128 -0.86129206 2.7873945 -1.4524857 0.97049975 1.082645 -1.7754881 -0.2544002 1.4939642 2.1460574 1.4953026 -2.6857877 -1.3025782 -1.0986931 -0.7969141 0.011509091 -1.640686 -0.34911174 4.4658384 -3.8685558 -1.0363573 -3.8330042 0.45968446 2.4906838 -1.7035103 1.3271452 0.9937235 1.1313705 3.2344456 3.867008 -1.1587853 -2.1922884 -1.3626459 1.1226164 -3.8386233 4.922791 4.340554 0.3295573 2.5675504 4.9533706 -1.2551271 -3.0565932 3.4241774 0.13521288 -1.6677151 -0.34541246 -1.5048507 7.0721006 -0.6649587 -1.2538537 -1.5693866 2.1216292 4.0875535 4.744211 -5.334669 -0.372422 4.389908 -3.4789414 0.9121296 -0.051960997 0.8026126 -2.5720801 0.80465275 1.0284903 -1.1329069 3.984358 2.3666406 3.0588224 -0.25484288 -4.8362694 0.4678069 -2.5604506 -3.4895837 3.5215468 -3.9033604 3.9334605 3.4449022 -4.58654 1.0695164 -0.39838204 2.8994653 0.41908848 -0.50090474 0.94252825 -1.9455982 6.004178 3.9312615 -4.4513574 -7.345015 4.337668 0.34965912 -1.1619471 1.2805276 2.245858 0.68319637 -2.8495576 0.5743451 1.8780097 3.3441808 4.354714 5.3800354 -1.1473067 -0.83540857 -3.916265 0.90291333 0.7646991 1.3043724 2.3911314 -0.47338212 -3.8793836 -1.7079436 1.9747293 3.8809075 -1.6621953 -2.1718235 2.190146 1.3971097 2.096185 2.695589 -1.9201486 1.1450212 0.8519597 -1.2124913 1.9755809 1.4632969 -4.1217523 0.48263082 1.5522342 0.53745174 0.7721608 2.2168047 -2.2325034 0.65496224 -5.9612107 0.4435892 0.40049726 -0.30124104 -2.7982035 3.2815325 -2.624223 2.8569527 -4.252982 -2.6864529 2.7020125 0.5691341 1.6365778 -0.7641087 0.5804549 1.0328678 3.7824066 0.8858984 0.6679587 -1.6548551 0.9126566 -1.8894295 0.500389 -0.12658505 -3.12635 3.302225 3.7726905 2.2426805 1.8624555 2.8864567 -2.4281533 0.074708685 3.2510846 -4.9830728 1.5642538 -1.4129379 2.000902 -2.652675 -0.6076619 -2.2583885 0.53558564 1.755167 2.5470436 2.3383598 5.7025123 -0.8138909 -2.099083 -0.14014201 3.5415483 3.300995 4.0383883 -3.1596675 0.8404066 0.93205875 -0.48678294 -0.95854056 -3.4716363 -1.3179818 -3.0590649 -0.1616984 5.7132034 0.02851814 0.2738302 1.2202798 2.2504635 -0.35683593 7.4880834 0.51553154 2.4059393 -2.0423737 -0.37857133 -4.7773666 -0.30980408 2.0000334 4.27396 1.8609235

Nocardione A is a naphthofuran that is 2,3-dihydronaphtho[1,2-b]furan-4,5-dione substitutd by a hydroxy group at position 6 and a methyl group at position 2. It is isolated from Norcardia sp.TC-A0248 and acts as a protein tyrosine phosphatase inhibitor. It has a role as a metabolite, an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an antifungal agent and an antimicrobial agent. It is a naphthofuran, a member of phenols and a member of orthoquinones.

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Paromomycin is an amino cyclitol glycoside that is the 1-O-(2-amino-2-deoxy-alpha-D-glucopyranoside) and the 3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranoside of 4,6-diamino-2,3-dihydroxycyclohexane (the 1R,2R,3S,4R,6S diastereoisomer). It is obtained from various Streptomyces species. A broad-spectrum antibiotic, it is used (generally as the sulfate salt) for the treatment of acute and chronic intestinal protozoal infections, but is not effective for extraintestinal protozoal infections. It is also used as a therapeutic against visceral leishmaniasis. It has a role as an antibacterial drug, an antiprotozoal drug, an anthelminthic drug and an antiparasitic agent. It is an aminoglycoside antibiotic and an amino cyclitol glycoside. It derives from a streptamine.

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Pramipexole hydrochloride anhydrous is a hydrochloride that is the anhydrous dihydrochloride salt of pramipexole. It has a role as a dopamine agonist and an antiparkinson drug. It contains a pramipexole(2+).

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Lenacil is a cyclopentapyrimidine that is 6,7-dihydro-1H-cyclopenta[d]pyrimidine-2,4(3H,5H)-dione substituted by a cyclohexyl group at position 3. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical.

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Methyl 4,6-di-O-acetyl-beta-D-galactoside is an O-acyl carbohydrate that is methyl beta-D-galactoside bearing two acetyl substituents at positions 4 and 6. It is a monosaccharide derivative, a beta-D-galactoside and an O-acyl carbohydrate.

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Glutathionylspermidine is the spermidine amide of glutathione. It has a role as an Escherichia coli metabolite. It derives from a spermidine. It is a conjugate base of a glutathionylspermidinium(2+).

-0.9598842 5.214336 1.0546178 -9.583458 4.647619 -8.931276 -0.9794764 8.354233 -5.481689 3.9789548 4.445369 -8.058322 1.7417339 -7.800878 -2.7831883 -6.2661366 -1.1293128 0.3264798 -10.72843 5.6926 -10.298575 -9.447185 -6.8125896 -13.99339 -2.557411 8.984611 7.042269 4.350112 -6.0262575 -9.918191 -0.90956724 -5.662536 1.3918253 9.180968 3.6262834 6.765646 -2.447449 12.374948 -0.68740374 12.972422 -5.011629 -5.056898 -2.6140642 -0.004276611 -12.868726 0.77676183 -1.676801 4.0522943 -4.964686 8.33846 5.4924755 4.409131 2.3605459 5.947398 6.548806 -3.7020555 6.2130876 2.110596 0.5790307 -5.239711 -0.6206149 -3.739355 10.182005 6.469983 -3.086462 2.7218502 4.373706 2.5708108 -0.12750731 1.8987148 1.6256313 5.3408494 -9.059154 2.8144732 -4.1387806 -1.1055927 -4.264898 -0.34335434 1.6372203 5.98855 -10.703464 -7.134559 -4.7059703 7.9359746 5.8705783 -3.734896 -0.19083449 6.119558 8.7124815 -1.1044555 -0.9245593 4.4640837 -0.19075097 7.390091 -0.8728967 -0.17835969 1.8104371 -3.4129558 -1.442385 5.9215145 4.6710215 6.6011734 -4.938995 -2.7865348 -2.4696333 -2.3491008 -0.92268705 0.48423052 0.8745014 9.778174 -7.447651 -2.0148828 -8.800463 1.2425802 2.8990324 -3.8568258 1.8365483 4.480643 0.9035596 9.694751 6.5543427 -0.03067378 -8.080473 -0.86781067 2.849818 -9.906586 10.370467 9.672078 0.09535556 7.210454 13.2494 -1.8364573 -4.9910307 8.579143 8.333108 -3.800458 -2.777993 -0.52035004 18.073921 0.8360797 -2.2872589 -2.0986004 4.4344306 9.594302 11.296456 -14.583156 -4.7880306 10.7994 -10.709234 2.3395004 4.927119 0.08052628 -3.2072287 4.437319 -4.231445 1.3754776 12.714199 7.539277 11.253952 -4.0719967 -11.795159 -0.9997602 -7.014439 -7.9664164 6.9450145 -7.4949203 10.642688 6.281048 -7.072964 1.6738002 -1.90113 4.7654996 1.9994587 -0.12060173 -0.37169516 -3.7010114 16.389277 10.439818 -14.951862 -15.977423 8.3431015 -3.1868641 -5.507332 3.9510581 10.242644 6.8015738 -1.501316 -0.66192234 4.818364 6.7599573 9.36163 10.488394 -0.2846656 -3.9315906 -5.714549 2.7781258 3.147683 6.4606533 3.8502662 -2.8249846 -8.746134 -5.606709 5.363275 7.2432723 -2.2217855 -5.7242613 3.9672399 4.5299397 2.9871612 4.927244 0.18626775 1.531304 2.4937947 -4.6630015 4.395826 3.653172 -11.004626 -2.1090684 5.5361767 0.1546311 0.39472607 8.41913 -6.2800846 5.9240675 -14.419873 0.33914042 -5.703518 4.8230724 -7.1539264 5.667421 -3.2342951 2.411004 -11.6754675 -6.1942596 3.2536407 3.72719 8.31054 0.4145489 -0.7176412 1.6015424 5.266839 0.83637166 0.52928257 -1.1499584 4.22706 -3.8062842 0.94491535 -4.022743 -5.0682826 5.6753864 12.09142 3.4162095 0.11415371 4.3049808 -5.439733 -1.6032889 9.769801 -9.044114 0.8152511 -3.0397882 2.0385566 -10.246752 -1.5880977 -2.4122956 4.9669404 0.0135220885 7.288848 4.2273216 10.312652 -6.054773 -5.227951 2.032279 7.22508 4.5883517 8.105006 0.23440853 -4.122898 -2.7493026 -1.296457 -1.6183069 -6.125457 -1.1537492 -1.7116637 -0.78608453 11.687994 -1.2288494 1.6984167 2.5401695 6.2282333 -2.715582 15.332724 -3.8340287 6.660002 -0.98164684 -1.0741307 -11.065392 3.6671705 1.7526762 7.812933 5.6845293

4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide) is a steroid glucosiduronic acid that is 4-methoxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid, an aromatic ether and a steroid glucosiduronic acid. It derives from a 4-methoxy-17beta-estradiol. It is a conjugate acid of a 4-methoxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-).

2.4006684 7.668669 0.021007702 -1.8200324 -2.4631867 -14.528229 -4.8383317 -1.8217903 6.0060315 5.267787 6.2867966 -8.246529 -5.7839746 14.414727 4.924275 0.9200019 10.562481 -3.9244685 -17.4844 11.7131605 -6.7813644 -10.299239 -7.9965925 -6.0068398 -8.782097 2.9104981 0.19165689 14.4839115 0.871322 -4.078748 2.9746718 1.8362201 3.9511607 9.094292 13.82681 0.7752147 -1.7176692 6.8015847 -0.25348026 -0.6864834 -9.584219 5.214927 4.9902954 -2.5272012 1.1411902 -4.69922 4.3989577 -2.158502 -1.3195852 12.433433 7.30743 -4.4634547 6.807362 0.83065325 7.2684255 6.3480735 -3.4299197 6.3363833 -4.2272143 -0.25753924 2.9050243 -6.6999435 -4.095238 9.262668 -5.0080776 -2.550051 2.5140698 5.077889 1.1801847 -3.8657305 -2.1019032 4.2805524 -5.530015 1.3694379 2.9797513 -8.535981 -11.920444 14.583205 5.7245154 6.86685 -5.34943 -7.548534 -3.128932 6.029546 4.7947083 -7.34347 4.007101 -3.2404463 13.211398 -5.4918656 1.7536345 -5.1642575 -3.1354935 3.5426397 -0.90472525 1.4534465 2.5861828 1.8225551 -2.9228182 -3.4326303 4.729929 -10.522032 -13.259544 -0.6894635 10.114197 5.8841133 -6.1295714 -7.641533 -2.7623067 6.7598634 -8.261753 2.6047325 4.9054623 -1.6528449 13.0205555 -10.527823 -0.45047826 2.9306946 8.469444 8.811173 6.537155 3.1902955 -7.571051 -4.496696 10.273145 -16.746944 14.429988 7.2517333 -11.4065895 8.546807 1.9468837 3.514517 -14.091316 8.058141 17.929413 6.4481564 6.154599 0.2077566 11.4038925 11.700429 -8.524025 -0.5962463 1.6393356 5.3822646 11.474093 -7.578966 -7.467615 9.028173 -8.791875 3.3858657 4.398945 -0.8717665 -10.571014 3.1882868 1.8308631 2.9694963 13.250186 4.3556256 11.231561 -7.8138003 -14.49057 1.5873905 -8.122444 -2.9970777 -2.4884744 -4.4950633 20.773378 6.6738873 -7.2066164 -3.357336 2.3058844 5.8682237 6.833632 -0.866538 -2.003845 -1.5869334 5.1151323 10.488314 -4.7505302 3.2559416 -3.0381455 3.92163 -12.0513935 -1.6408064 5.8786554 -3.2958882 -1.3511906 -3.93148 1.9017057 2.0079389 9.051254 4.268626 5.706738 -1.4656396 -0.89394253 3.961735 5.857734 -1.1842831 2.0521083 2.2741826 4.664119 -1.496516 6.5077996 10.112184 6.019628 3.8242571 -0.3302678 0.933463 1.9895893 8.492917 -0.632894 0.50276834 -6.095156 -4.845118 2.8573477 6.3099656 -0.8664712 -2.0363226 1.1411753 -2.433137 4.5756807 -8.756207 -5.241671 3.2808669 -1.9218401 -9.31904 -2.3644514 0.16743505 1.9929187 2.984119 0.7018599 3.7054353 4.5564775 -0.025321757 -1.1710874 3.2678843 5.00773 1.3473731 -5.6722093 -6.490176 -5.975701 -5.6675878 -5.473089 1.5924361 -0.80011964 -1.2025709 2.7717485 1.1836305 -3.2264042 -4.2262397 2.501311 4.472146 -1.770524 4.967175 1.428643 8.915914 4.7117567 -11.18388 -0.8748412 1.059205 -8.932203 -1.8587499 -3.157869 1.4240432 -6.95762 -5.0896196 2.196419 -0.0804604 6.7172823 1.7795738 -0.22006306 -2.1132092 -1.1522529 8.685949 14.860444 2.778756 -0.34007564 -2.4484956 0.7840034 -2.8231404 -9.595722 -7.870448 -1.2624066 3.0032873 4.610776 -10.107862 -7.3497286 -3.8257003 12.861261 3.8787415 2.6699293 -4.2181864 17.36376 -2.0019188 0.34253734 -13.079784 0.4526187 -5.7961774 5.2580767 7.7703786

[alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate.

-8.773083 23.233849 3.4824736 -27.001545 -8.079512 -57.54004 0.6528768 13.5671 20.051462 34.480206 22.266727 -22.365078 -6.031771 13.980338 22.034555 -27.477205 24.127699 -23.597826 -86.75794 14.3261795 -17.2261 -58.1746 -43.21188 -36.802467 -30.863146 1.242155 18.69666 58.9768 -11.123567 -37.18219 3.189748 -10.002295 12.550651 30.082588 64.65637 16.62355 -14.101002 42.45327 8.417194 2.9629593 -10.957193 7.3810005 -4.3228927 -18.621027 -32.02265 6.7253084 -1.0925928 24.002586 -7.9872313 64.54184 43.63873 -19.116117 51.23044 32.3244 59.326477 -12.044 -16.577482 21.210295 -15.545677 -25.811588 28.957382 -33.719353 10.569401 40.86506 -30.242456 15.113335 25.872456 -1.9212341 24.403032 -17.28195 15.2046175 22.970055 -68.87036 15.372111 -13.218844 -15.069694 -69.82154 31.361233 13.032577 -3.7478237 -50.44784 -20.358383 -25.809296 20.139366 23.359528 -11.311963 26.964853 3.3223786 43.69843 -12.542853 -10.260531 14.633323 24.63646 21.243073 -13.509406 -9.606554 42.65686 3.9902449 12.309196 -13.280028 39.05087 -2.555193 -55.81389 -14.578228 4.8875685 17.607172 -12.621024 -8.967284 19.357666 36.199753 -35.08553 19.751278 -26.524925 -5.078808 31.858059 -32.679665 -20.545954 25.733843 40.569668 52.164845 46.724472 13.310624 -7.3178625 1.4891114 29.964733 -91.20669 73.84614 48.676613 -33.76916 48.67501 19.115164 10.303759 -66.379585 67.58381 76.10435 2.7531052 8.665456 -1.4873018 97.68468 60.572067 -35.71808 -4.502074 0.89535457 35.070232 74.81583 -87.75497 -22.308205 59.68031 -70.00483 7.928686 4.118424 11.962284 -66.98302 29.591934 14.8059 4.3425417 64.28713 61.22823 97.250305 -27.807104 -90.170044 11.095255 -37.87743 -25.93221 25.606987 -13.07313 73.09283 51.11312 -58.280552 8.4582615 34.11929 58.53212 20.285965 6.8158937 -25.464281 -14.64838 75.06796 64.55738 -23.042192 -28.345606 -24.632671 7.860507 -44.40762 1.2144343 23.644957 1.0082892 -10.71132 -14.914307 13.133771 6.874527 21.427355 48.58841 20.998547 5.359591 3.8682525 19.233318 25.790754 4.3316827 10.954461 19.86514 -9.502071 -7.627825 27.304182 53.873993 9.224212 -7.458863 6.424444 -6.5573063 7.742793 22.940334 -13.1449 -1.1252247 -14.892049 -32.382713 -2.021504 17.537577 -1.2933064 -4.8577056 37.064117 -13.602774 -5.607353 30.886534 -27.195408 36.84983 -46.28282 -6.45759 -34.61117 20.4077 4.051703 27.49439 -1.8935115 14.444059 -10.734385 -18.390642 7.1873674 10.563467 35.008965 -20.047445 -50.259895 -37.836086 -4.722218 14.0825205 3.2682955 -25.761658 16.105682 13.317042 6.420633 -17.623726 -17.979042 17.118628 19.906668 7.107305 -10.420952 17.779133 15.177459 12.239733 16.581501 -52.7878 -20.86376 0.73511374 -17.037888 -45.71208 -6.4145217 -9.220995 10.376696 7.4640894 25.35447 29.787987 45.002914 -19.408405 -9.587541 -6.133087 22.223572 12.427337 40.791416 51.861183 -10.471551 -17.90236 32.87076 20.901443 -29.800268 20.793354 -7.9206395 -1.1341671 43.56229 -29.010021 -15.570318 -12.426533 57.521336 25.020586 46.42016 -10.220347 58.8804 -2.5607975 11.182783 -61.244503 -7.208318 5.6012225 31.605505 18.456123

(2E,9Z)-hexadecadienoyl-CoA is a polyunsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z)-hexadecadienoic acid. It is a long-chain fatty acyl-CoA, a trans-2-enoyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2E,9Z)-hexadecadienoyl-CoA(4-).

7.90886 22.834013 5.432782 -9.594324 6.8334546 -26.219044 -5.37993 16.680655 1.9266602 15.99439 19.867632 -16.517878 2.1760828 8.597967 6.3532524 -9.926166 9.322707 2.973823 -37.912876 14.480303 -19.768301 -18.055079 -18.090906 -22.223467 -18.488592 9.978401 5.298012 23.883194 -10.186521 -16.790012 0.28561094 -1.7614446 2.6604848 18.439703 25.459648 11.15084 3.0075345 23.819592 -0.08883401 5.5358157 -11.038009 -3.9830987 -6.1313887 -9.113833 -22.93806 1.5317217 6.281835 1.2567363 -3.076953 11.687421 23.423725 1.807599 15.104488 13.599945 18.965178 -9.146978 1.6618888 -0.3474121 -7.1640954 -15.515703 3.9830995 -16.170496 10.7941 23.216032 -2.2737098 -0.061904557 5.549034 1.1380734 8.180677 -0.057068318 2.0908241 6.1212754 -23.571817 11.205107 -1.6606075 4.456754 -19.382368 13.644371 7.9054255 7.246016 -11.38657 -8.58793 0.32437927 14.188596 2.4269922 -2.8519528 11.573787 6.2151165 22.154161 -14.916551 -2.9049177 0.7827586 12.101764 2.3529437 -6.647555 -2.1762204 14.381161 -2.6356003 8.263931 6.352482 12.579595 10.60522 -14.485261 -1.948777 -4.5748878 1.3610908 2.4281027 0.15958393 9.933808 25.378439 -20.061047 -1.9183407 -17.653835 -5.3981357 13.392162 -2.8813097 -6.4824 5.710637 16.703453 18.932709 24.035023 -0.26480895 -23.671991 -0.096660376 14.846319 -31.218107 32.14527 21.20513 -5.9863505 25.3445 18.236864 -3.8175666 -20.020866 20.967869 30.526726 -2.191249 10.041966 0.83309966 32.93555 18.290834 -3.7866693 -4.3880844 5.6594167 18.430706 31.258677 -31.12568 -9.854825 31.220064 -28.739946 3.2315717 15.475428 -0.57266665 -27.688751 6.050713 -9.346013 6.8964624 19.93049 25.116007 31.568285 -13.69834 -19.644533 3.8527133 -23.549673 -12.763667 13.549333 -10.063936 31.253105 17.573875 -17.64158 1.0859605 8.098239 16.335827 11.331773 -4.7608614 0.18776612 -5.7184334 30.434584 10.547312 -7.2312527 -8.077819 1.7074516 -1.7326853 -8.890001 -1.6256253 19.187634 3.9810855 -3.4263597 -5.2114305 4.646317 2.0397868 15.633767 17.717978 3.1174555 -5.8465486 -3.0950372 10.384643 5.4769354 -1.5142547 0.8671258 -0.19769946 -9.149836 -9.49412 13.827951 16.029795 3.5514936 -0.5829129 2.804148 -5.36949 12.792331 11.692546 1.3612701 5.8782525 4.2477098 -2.1826804 2.8778996 9.867587 -6.8771014 5.936291 16.311014 -3.6969864 -5.609377 -3.4724493 -11.341581 10.929328 -25.12125 -7.271217 -9.537673 0.9466489 -0.5766161 1.5926104 0.8989672 13.43998 -8.104932 -7.54136 -0.58021057 1.4877075 22.67164 -5.5032973 -7.010107 -7.208467 4.0295825 -1.21858 0.05717652 -6.415 12.075066 1.2211616 1.2223729 -9.635526 -6.172241 5.424915 17.68568 7.3407593 4.815875 2.4095042 -0.93562436 5.4660716 9.250976 -23.73906 -9.294359 -5.5572243 -2.023876 -11.90171 -7.0050087 -4.5071583 8.169892 -2.8594918 11.637523 0.23360103 12.916933 -7.9810925 -2.8516016 3.2042665 12.5947485 -1.2679992 20.017109 12.907764 -4.693496 -12.898457 4.5256767 -0.589223 -2.2401056 -3.8861966 -10.120924 0.47538507 15.901292 -6.022542 0.8033032 -8.382086 12.630144 -0.30404058 16.61208 -3.1670039 16.816284 -5.9421244 4.702237 -18.182625 0.38110387 9.025815 7.3096976 8.724639

Asn-Ile is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-isoleucine. It is a dipeptide, a primary carboxamide, a secondary carboxamide, a primary amino compound and a carboxylic acid. It derives from a L-asparagine and a L-isoleucine.

-0.19220456 3.1999116 -1.132467 -5.031788 -1.1701931 -7.306342 -1.5421139 1.6923748 -3.966756 1.2016098 3.6007793 -7.9161835 0.4415436 -2.6841154 -2.5460606 -3.543656 -1.1918358 -1.8890618 -7.3177876 3.3518584 -5.6955743 -4.4757857 -0.9788101 -4.4676585 -2.580096 1.3776861 2.2608955 3.0453296 -2.6592085 -4.947104 1.0870266 -3.61419 -0.8563867 5.6970577 3.316163 2.6491613 -3.0478086 3.1804173 1.3474545 6.5408583 -2.40768 0.35026246 -2.488983 -1.5883571 -6.947343 -0.9604738 -0.7413152 2.0166554 -2.0075815 5.567168 3.6544514 2.3589618 -0.39047366 3.3374689 2.5543704 0.21196634 2.9879053 0.62004703 -1.1816955 -3.2050223 -0.41074982 -4.360981 4.9055676 4.5591426 -4.195103 3.2603571 5.1901493 3.5112674 -0.7012298 1.3307521 0.4268099 4.0803 -6.336499 -1.5290455 -2.2716398 -0.56296414 -2.8406029 0.46448922 0.7017895 5.9574842 -5.253425 -2.3508358 -3.5377471 5.711126 4.4802666 -3.1601653 -0.17010139 2.7741141 4.702749 0.26047057 -1.3939289 0.6364338 -2.1205997 3.2887268 -1.2942556 2.9592092 0.49783143 0.30797687 -3.149815 0.90475833 2.8101187 0.52062243 -2.5542269 -2.5655313 -0.45218635 -2.9979885 -1.5224289 0.60628456 -2.0045924 3.3629718 -3.015205 -3.703439 -5.536445 0.7423656 1.7244205 -1.0120606 2.9533606 4.5860324 2.3302565 4.131655 1.6427166 -0.44965932 -3.856949 -0.3188889 2.2247646 -4.0806546 7.5032444 7.0537095 -0.097379595 0.38209715 8.066898 0.5470712 -4.5977535 5.028434 4.3882914 -1.7502196 -1.7862206 0.8825469 9.394523 -0.4065185 -1.6579386 -2.6103904 -0.5012125 3.3163383 6.608953 -7.119837 -2.0127337 3.7724667 -3.5662758 0.05723144 0.36123347 -0.25627112 -4.7915945 1.6718897 0.2948492 -0.16117051 5.238392 3.4249368 5.06675 -2.7339594 -5.8911715 -0.054289017 -1.4958843 -5.0329914 1.5182767 -4.791117 8.400497 3.4011567 -3.4222128 0.17949931 -2.489373 5.2036924 1.9693288 1.7047522 -1.1949036 -2.3565204 8.406622 7.0678735 -6.517971 -9.566066 3.7384183 -1.4487474 -4.259703 1.7223635 4.9059877 1.9672854 -3.039676 0.85085464 4.214074 4.5721006 5.972971 5.2300653 2.0317426 -3.6315827 -1.4485033 0.6437287 3.3713546 2.552063 1.6606683 -1.5822463 -3.5945323 -2.05838 1.2809643 3.1851351 -1.0966506 -1.3241097 3.9840074 2.298018 3.6736414 3.3627124 1.9407809 0.07282385 1.1467865 0.14449693 2.656049 2.720985 -4.5935397 -0.8571789 2.9886804 0.6482799 -0.38284528 1.688123 -3.7087898 2.9355998 -8.318233 1.5430229 -3.0889752 0.7356617 -5.8935685 4.1575904 0.6949521 3.0747812 -5.553088 -3.1739094 3.2843533 3.1676497 4.3022227 -1.1456816 -0.78666663 -0.8052873 1.2553407 2.3184226 0.9867052 -0.38957092 0.7603871 -3.2097738 -0.683787 -0.99028504 -3.4344568 0.7948264 5.2272162 1.6212658 -2.5505536 2.803894 -1.7835506 1.6537182 4.1236477 -1.9669049 1.6722525 -0.23364714 0.93753904 -4.5240498 -0.8373238 -0.06793001 2.3516126 1.8590399 2.836153 2.923498 4.9941006 -2.5432043 -2.0143502 -0.73382604 1.6675011 1.9365399 4.059641 -1.3803656 -0.8214792 -0.16571498 -0.62726724 -1.912777 -3.7819135 0.2721873 0.40163308 2.2835667 5.148392 -0.21893486 1.2873367 1.1961931 1.8465813 -2.6929727 7.8111386 -1.8700283 3.1720014 -4.1526318 -2.0229123 -6.3919706 0.16790333 0.5847335 2.0179493 3.340086

Longirostrerone D is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 4-hydroxy-2-methyl-6-oxocyclohexyl group at position 3, a methyl group at position 6a, and a 4,6,8-trimethyldeca-2,4-dienoyl group at position 9. Isolated from Chaetomium longirostre, it exhibits cytotoxic activities. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a gamma-lactone, an azaphilone, an organic heterotricyclic compound and an enone.

1.7506241 9.072884 -6.0452094 -6.5547495 -7.395001 -13.216522 -11.997638 0.5831134 -2.1093905 8.40942 9.811596 -12.280597 3.6309414 15.270114 3.957154 -5.2119136 8.95187 -1.7941488 -21.240244 5.9666424 -5.8076944 -15.555951 -6.8287506 -6.4301925 -9.74265 -1.2101046 2.8743064 20.334011 -2.8055968 -10.124406 -0.24086787 -6.284953 -2.316781 8.939356 13.738812 7.059017 0.6300367 4.4970336 -1.277216 2.0081594 0.17189038 0.8115461 4.2152553 -8.853747 -3.9119067 -7.32078 1.3912644 -3.2742856 -0.31911477 8.01362 13.224742 -1.734295 5.4569163 5.313778 1.0269436 2.5799046 -3.149744 -1.068031 -1.657528 -3.831842 2.5104754 -7.471024 -4.3149233 11.521381 -3.1061811 2.1987133 8.91203 11.403071 1.3128402 -1.9970071 0.89599746 4.347497 -11.468211 -0.7039556 -0.6617634 -5.1605363 -11.472689 15.363457 8.850662 11.980432 -5.5317225 -1.3068746 1.9245489 11.8474045 3.1397588 -7.7249656 2.1219082 -7.3749824 18.046635 -7.8850327 -1.4103615 -1.4404746 1.2882606 -0.4847309 -5.695453 6.151416 2.3602753 3.5662282 -5.780196 -2.6972954 2.6768875 -10.926486 -12.311284 -4.0720277 8.108427 4.2355485 -2.0530934 -4.823787 -3.3474 4.9004583 -8.009057 -3.5677223 -8.106538 -6.097787 8.2370205 -2.8014028 -1.5600506 3.9058168 8.010103 10.955339 6.7824154 -1.7826548 -3.2238402 -1.6939602 8.568187 -15.786372 15.642116 8.720747 -5.84358 5.808913 10.517216 0.33568373 -12.455544 4.830484 14.942427 2.305022 2.2501662 1.8811607 10.847495 12.458397 -2.0992072 -1.1890857 -6.2418237 6.072564 7.676511 -12.554622 -6.363966 4.692918 -7.6794558 -5.1679997 -0.49690437 -4.081204 -19.323454 6.964295 2.6748767 -7.128539 7.1796885 6.210639 4.956193 -9.183695 -7.2176046 7.5297623 -0.48286608 -8.277493 2.2893014 -2.195911 13.548043 9.325711 -11.560078 -6.6826997 -2.753312 12.817111 3.646552 2.7582695 -5.334453 -5.5231366 6.9678516 7.7427926 -4.3413653 -0.94824153 1.584407 0.48100445 -14.521193 -4.6514597 3.3646808 -2.3730469 -14.108903 6.971968 3.6518662 4.8543653 6.821272 7.830707 2.7702248 -3.5221577 2.976147 -0.46180004 13.40691 -2.183847 2.6352057 3.9492693 0.9752067 -6.175741 1.0087174 9.618307 0.40961456 1.6989247 5.271807 -7.5089865 8.967722 1.4366208 1.215112 5.551107 4.309129 -5.961782 3.4820557 2.3897061 -0.8599664 -1.2244396 -1.8072408 -1.158321 1.7981764 -6.06972 -5.0162582 3.320163 -9.092646 -0.9925615 0.9937587 0.06207776 0.17400792 0.855435 4.8780646 7.420874 5.975232 -7.322631 4.471465 -0.38095677 1.9414742 -4.138007 -4.438392 -10.472662 -7.9349594 -0.59638274 -4.796016 0.026158914 0.1783091 -2.8475778 0.21871088 -0.24541524 -6.808007 -5.668958 7.389102 4.0945005 -3.5090528 3.171814 -1.3985283 -0.48327762 7.883936 -0.80254745 1.1579281 -2.0946827 -2.839688 -6.5056047 -7.105572 1.0284251 -5.7273493 2.5446305 6.3707457 1.7111632 3.8557274 0.20425992 2.3120382 -6.8127747 -1.9267433 9.440138 5.7976866 -0.33783895 3.2610154 9.106438 2.2915673 -5.321535 -18.340082 1.8025205 -1.26854 10.526877 5.2876887 -2.8487568 -7.333356 1.7305393 9.357256 4.3044214 2.5812302 3.8661752 11.105415 -1.5548452 -3.6694365 -13.005833 7.2110844 -1.3607074 -0.68310505 9.713223

N-acetyl-L-methionine sulfoximine is an N-acyl-L-alpha-amino acid that is L-methionine sulfoximine in which a hydrogen attached to the nitrogen is replaced by an acetyl group. It is a N-acetyl-L-amino acid, a L-methionine derivative, a N-acyl-L-alpha-amino acid and a sulfoximide. It is a conjugate acid of a N-acetyl-L-methionine sulfoximine(1-).

-1.9146575 0.609122 -1.2380639 -2.8997846 0.0011277683 -5.342795 -0.34838232 2.4904394 -1.4419613 2.3537111 3.5785587 -5.092501 -0.8733317 -0.49655464 1.0630213 -3.887883 -0.86141306 -1.5251254 -5.1021104 2.583933 -4.3838215 -3.06498 -2.9369602 -3.6129758 -0.7929749 0.51292706 2.6238103 2.4299293 -3.1547816 -4.169147 -0.60101897 -1.8545326 0.0041265413 4.7182593 1.7157673 3.3709588 -0.9626475 3.51332 0.16029918 2.9007645 -0.81176794 0.34321475 0.0006306693 0.8385581 -5.1039996 0.5548634 1.3147165 0.48139936 -2.2705703 5.019826 2.671463 1.2587733 1.883343 2.982576 2.5303626 0.2413026 0.004671611 1.401236 -0.6611185 -2.087914 1.8406017 -1.5069945 3.080576 1.2844611 -4.9105606 2.5438294 2.913998 1.1200348 0.8173388 0.76758283 2.0914447 1.0995394 -4.0729 0.20721987 -2.5935056 -1.8707944 -3.8332677 0.9989517 1.96685 4.2252975 -3.4255505 -2.5643835 -2.7136714 3.9797492 2.1308753 -2.7478702 -1.577616 2.5207095 3.6806183 1.1552025 -0.5098821 0.2894494 -0.9443091 3.4545012 -0.56359905 0.95494074 2.5777512 -2.2839723 -2.0449827 1.5842104 -0.6196606 1.4296082 -3.6479506 -0.47428888 -0.56768364 -0.6622543 -2.6381083 -0.70198125 0.109811984 3.7198446 -5.720344 -0.5428381 -2.574766 -0.42623192 0.8676378 -1.3062266 1.7749181 3.632694 -0.37932822 6.392181 2.4149506 0.23596974 -1.4467182 -1.7348866 1.9950281 -3.4361446 7.0249147 4.1850414 -0.9601173 2.6317415 5.419702 0.18666746 -3.6106675 4.8817563 2.6442568 -1.7176553 -0.0025163563 -0.4750892 7.503017 1.5844214 -2.6966062 -1.123384 1.4700985 3.0660357 6.2274303 -5.285707 -2.7095222 3.6280797 -2.7602043 -0.3555696 1.1245394 -1.6390285 -1.0191534 1.0407598 0.7715547 -0.6030507 3.6409395 1.2693809 4.792419 -0.6034051 -5.000626 -0.2762923 -3.0914083 -1.8144555 1.6890205 -3.3255374 4.735423 2.8660626 -4.1158605 0.3046044 1.5329505 3.2318 1.6232843 1.064236 -0.7033489 -1.1929417 7.371481 6.444386 -5.1829953 -6.488918 3.0029101 0.8601554 -3.000406 2.109558 2.7471647 3.29863 -1.9258261 0.9799223 2.014561 2.4705071 4.949731 4.454056 1.7284633 -0.95859605 -0.8874914 -0.40773124 2.2501092 1.9286848 1.389528 -0.49934128 -2.9391458 -3.14219 1.7632637 4.1014132 -0.48191237 0.07704036 2.2528472 1.0426545 2.1219654 2.9276593 -1.3642218 0.7254086 -0.093801506 -0.7697228 2.8443613 1.8684119 -3.2281086 -0.7538375 0.46865144 -0.027133822 -1.0147864 1.8698288 -4.481082 1.4185569 -3.9574695 -0.32969782 -1.668981 2.842397 -1.6522819 3.8479407 -0.8032608 2.794421 -4.0487866 -0.8567256 1.5263859 1.5175045 2.112037 0.30224234 -2.772216 -0.5461059 1.7633764 0.1770611 -0.7427582 -0.92744374 -0.40534824 -0.96196604 2.6820416 -1.4581754 -3.580546 0.92890424 3.4809334 2.2535121 1.727038 2.6688476 -3.0013387 -0.68834615 3.0496776 -2.3592727 0.8396245 -1.1167707 1.551332 -3.6136713 -0.38530004 0.17672855 0.22705162 -0.18573596 2.2685626 2.6923661 3.5664737 -1.0718046 -0.9073054 -1.4699465 1.6678164 4.6563034 4.608931 -0.5899449 -1.044005 0.11079925 0.6343337 -1.0630698 -4.2050858 0.46602347 0.44907922 1.5683234 5.4440036 -2.0673823 0.9589551 1.0314027 4.052763 1.0168042 7.149523 -2.5257688 3.5324452 -2.8401868 -1.5433097 -4.5591235 -1.0395321 0.6285385 4.880836 1.5062457

(-)-(R)-19-O-acetyltabersonine(1+) is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-(R)-19-O-acetyltabersonine. The major species at pH 7.3. It is an indole alkaloid cation and an ammonium ion derivative.

5.0206966 9.349565 -1.0837278 -3.1081166 -5.4014497 -7.0119953 -10.09453 -3.2316523 -1.4086477 3.0665438 8.536559 -4.1820188 3.5420384 7.625573 3.2667828 0.8253652 7.6961336 2.696691 -5.636892 5.318883 -1.6248028 -2.0233052 -3.232724 -4.2315984 -3.4421625 -4.091498 -1.6046962 9.950373 -3.443944 -5.1565027 0.26069912 -3.624631 -0.930488 5.7202992 4.112651 1.2048974 0.18889698 6.014162 0.4277207 -1.0278615 -3.0463073 3.7727926 7.100013 -7.938327 0.12968814 -5.9811687 3.1464474 -2.2090678 -2.4902508 1.5521818 10.884905 -4.7338285 3.1120503 3.2615762 -1.1180546 2.27917 -0.9831419 -0.6944931 -4.2601604 -0.051284924 2.8594184 -3.0806918 -5.07345 10.786603 -1.8926125 0.0073667765 -0.10690693 2.352119 0.875256 0.7607352 -3.4036765 4.7475905 -5.87414 -0.8635305 2.3711245 -3.1087513 -5.695909 10.708114 7.4230623 11.294997 1.3028964 -3.2760963 -1.083525 8.613526 0.5365904 -7.465668 1.133044 -4.631295 11.99084 -2.9553444 1.2976902 -2.4552927 -2.3065672 3.7871249 -2.3334107 6.417523 -0.23387763 0.76517606 -6.3439775 -2.157777 -0.7618774 -7.9371095 -7.156541 -2.1915336 3.4003906 2.5502691 -0.13855475 -12.602836 -2.891852 7.0872006 -1.9997365 -4.063512 -3.5015593 0.85090256 9.846288 -1.3227799 0.8587089 -0.02695208 3.1590197 4.338439 1.2077736 -0.5535321 -5.4704456 -1.4114434 11.179297 -12.356106 10.395775 3.6825473 4.0992846 6.9441977 3.9980268 -1.092265 -11.425825 3.5521073 8.63572 4.5571594 -0.32773226 0.606282 5.1809645 8.6187935 -4.533295 -0.8298466 -1.2882066 0.42450494 5.851214 -7.139736 -4.592508 4.240492 -2.2729948 2.711569 1.133846 -0.6878464 -12.250159 1.9404156 1.8275739 -0.6661874 2.664879 2.8804462 4.8597546 -5.7336445 -2.9476738 0.32647476 -6.0487456 -3.3628016 -0.7930082 -2.5458958 11.505348 6.090345 -8.834273 -2.3563333 -0.6548251 5.1082883 3.5990963 1.0452192 1.0618662 -2.4939985 2.8341415 6.1133256 -5.7579722 1.2589617 1.6566967 1.2799748 -7.9937105 -2.5697834 4.829675 -2.8004699 -11.655322 8.094537 -0.75744325 3.0000393 9.632068 4.473936 2.317822 -5.3475885 -2.3990207 -2.5815606 10.967741 -1.2579861 1.7044758 2.1826463 1.7349237 -4.8932586 3.7617152 6.683243 3.576491 3.8476834 5.3653817 -0.707013 5.0221076 7.8534174 -2.0108314 3.3234255 0.6978802 -3.3116164 5.773683 0.509854 -2.9771423 -1.0629579 2.1590228 1.4231486 7.9614587 -8.641166 -3.6825519 -3.8565273 -7.7474165 -4.3161793 3.9030023 -1.5670718 3.0396612 0.5838094 5.530098 9.458841 3.1032856 -4.949235 2.932588 3.513615 -0.1273281 1.5885375 -2.7494774 -3.895294 1.0692363 -3.171498 -4.845207 1.6013923 -7.5764585 -6.1389346 2.2047029 4.1140156 -5.5577774 -0.5890959 4.320393 4.944784 2.5751743 -3.017335 -0.44653714 3.966082 2.660623 -5.004774 2.9589217 -4.1197886 -3.7418313 -0.9790112 -7.4755764 0.16960524 -7.2725024 -2.8694282 -2.170086 -0.74153733 4.811894 1.285413 2.81255 -4.119532 -1.0570714 13.141062 8.613613 -6.3589892 1.4457364 4.747754 -3.8592827 -4.5702586 -12.006007 -6.6495953 -9.02424 6.020631 4.675128 -3.1663482 0.3381599 -0.869331 4.6075625 -2.101865 4.618022 2.526269 12.930793 -2.5438006 1.4000674 -8.820714 2.1369877 -5.1725583 0.28263527 7.163106

HP_dp08_0004 is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.

-12.497247 23.429262 2.757291 1.6354616 4.114332 -87.23958 5.979925 5.369264 39.73934 17.259045 8.078233 -22.284588 -37.010715 23.74137 31.337671 -21.064651 11.131146 -28.910173 -84.21159 48.202774 -39.338375 -50.634586 -32.232384 -22.678297 -26.385988 3.8484507 7.7663336 23.237682 -11.705933 -14.172511 -2.6688364 -1.9805837 8.561589 45.23043 50.60695 12.2469015 -19.318535 39.959663 4.5149064 -2.2493837 -34.663177 15.556819 1.8402476 12.282632 -17.403791 -2.9836092 7.671416 10.752393 -13.133458 76.33018 24.554222 3.5249758 43.402588 17.04699 43.51632 17.075802 -28.06137 35.425304 -18.020393 -13.106268 25.092552 -26.204794 0.30736065 17.400614 -36.49529 3.2109196 18.71924 20.530384 5.4603176 -18.519316 10.712667 6.733842 -29.543945 10.528583 -6.200934 -36.00455 -66.306175 48.437374 14.639039 27.702698 -22.362558 -31.695213 -16.50746 18.961134 18.913517 -15.328226 7.2884245 16.565712 32.336967 -8.425389 -1.1398749 -6.246156 -16.212946 19.059958 -6.5658455 -16.915453 43.067684 -3.8555481 -4.375337 -5.108078 13.364043 -1.8760507 -55.64491 5.0728006 35.130753 12.242992 -17.255693 -6.3124027 7.805393 13.309095 -49.138275 23.058025 18.04685 -11.349305 44.7594 -28.381771 -8.996123 24.128988 29.990778 46.557724 41.38641 12.731335 -44.277893 -34.20818 35.499725 -59.431488 65.9281 18.997887 -42.096333 28.989653 5.713832 8.807129 -34.89773 60.99576 69.55674 12.993385 28.867048 -20.688288 50.560596 47.579956 -34.893513 -7.307492 12.576985 12.382864 85.91596 -25.400753 -33.87348 55.687206 -35.480804 2.6050913 38.1764 -2.25746 -12.29387 -0.40440273 0.77531916 23.413662 65.783226 22.515438 61.496407 -11.274632 -59.359367 2.9103863 -36.61212 13.023285 19.675219 -15.412033 96.67359 21.451937 -49.627155 -11.779086 36.550777 36.156353 35.310135 -5.463305 -11.845401 8.212146 53.511524 53.314842 -12.984224 -9.064223 -32.72765 24.839245 -40.128803 2.7265837 8.239546 0.75476223 7.780804 -23.08521 21.344519 -0.122182675 30.29144 25.05069 22.847801 31.82441 -0.55626786 10.709385 25.166477 3.8635066 2.7759628 1.277943 -8.219537 -25.105713 34.076588 58.78211 18.720428 6.8874364 -4.724119 9.464172 6.727479 40.405 -4.962657 -7.2012625 -27.89307 -11.0171 -3.4870424 26.284143 -7.568837 -11.295417 6.3090944 -24.574791 -20.461756 -8.002212 -16.667374 35.171516 -12.403104 -45.01656 -28.625565 25.588655 18.991179 21.065363 0.5821001 27.652508 8.84556 10.507802 -6.694965 6.563324 40.760025 -0.8578865 -55.579662 -23.27602 -10.457028 -9.70488 -8.226484 -1.3368412 16.467768 5.982107 22.920712 -31.572891 -17.30778 -14.1620655 11.8784275 17.693733 -17.955631 21.077822 7.965663 24.691715 7.2823014 -53.576126 -14.951213 14.229123 -19.801218 -23.897284 16.11937 2.2342057 0.31986672 -28.341248 21.516953 24.140034 30.095251 2.704447 6.1325707 -1.7933996 3.6135292 21.747114 59.739323 37.541588 -4.18553 -26.244888 32.46564 13.640637 -11.086624 -11.262175 8.875249 15.223365 51.90984 -43.17492 -7.67733 -13.076451 52.829514 14.511269 35.94922 -36.32194 65.12697 -9.993002 6.1432962 -52.174515 -10.5770035 -19.182331 42.207634 14.22064

N-benzoyl-L-arginine 2-naphthylamide is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-L-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a L-arginine derivative and a N-{5-carbamimidamido-1-[(naphthalen-2-yl)amino]-1-oxopentan-2-yl}benzamide. It is an enantiomer of a N-benzoyl-D-arginine 2-naphthylamide.

-2.2198603 8.013384 -4.23301 -7.303325 3.4883478 -12.465268 -10.259603 6.002744 -10.428177 5.989285 7.3462863 -9.888282 2.1251988 0.04153082 3.1728473 -5.2031627 2.5699263 0.050994944 -12.299118 5.18859 -7.5859118 -1.1816571 -0.4713274 -9.817769 1.4813164 -0.15989906 -0.37267044 8.40412 -5.6769657 -9.596223 -2.5475972 -2.655373 2.3364673 5.3547363 -0.8961617 5.1683583 0.38147452 3.8354397 1.3225656 5.872766 -6.05188 3.2650533 0.40808222 -3.0496936 -8.258786 -4.1960773 6.958817 -3.704954 -5.335398 5.484032 9.049904 1.9931515 3.239507 4.1193843 -0.18533927 -3.232841 -2.9513621 -5.1998305 -6.8943477 -0.8187586 1.5902824 -1.5718284 3.2995229 2.0159 -3.6772964 6.2127833 1.2884514 1.3783634 -2.8130252 3.6332006 2.097827 5.7845864 -7.760454 2.7579832 -5.0211616 -1.049977 -5.179528 3.0987253 5.4445367 11.904305 -2.193104 -6.2004027 -3.4012237 4.3751364 -0.7307657 -3.7531788 2.1655571 -0.69828355 9.626931 -0.61295754 -1.814412 -5.658829 -3.3534393 4.7071004 0.30185175 0.12573805 -0.8160819 -3.6783683 -8.862064 2.6737833 -2.4182951 -0.22002377 -6.5185847 -4.1593037 3.9826043 -1.4770459 1.2906909 -6.214429 1.496313 4.698968 -6.3304877 -4.7197323 -7.7869163 -0.15990585 8.106486 -5.9633646 6.571439 3.2357163 0.45581996 8.514876 1.9164186 -3.5171375 -5.6612506 -1.2975997 10.069762 -8.763715 8.015388 12.640127 2.0550888 2.0594277 11.82323 0.35120943 -8.235621 5.843524 5.6156588 -0.22490169 -6.390519 -7.2265477 4.4640446 4.0380235 -2.24486 -3.23683 2.3156765 6.0288367 14.523153 -9.566518 -2.7678626 5.2154694 -11.424286 1.5543824 12.873808 -6.4853787 -10.360505 3.0086532 -1.9667101 -0.7283474 5.041453 0.9320403 4.638259 -9.492767 -5.444825 -2.8310049 -5.376024 -5.2769365 8.2803545 -5.5276246 15.0748205 5.2616353 -5.2820396 -5.360218 -3.434316 -1.1761639 6.5384192 0.49720654 5.4321513 -7.1361427 9.439293 3.200609 -13.191215 -8.578224 12.756961 -1.276852 -7.464773 0.061520554 6.9873295 4.4858294 -9.123515 1.6919444 -0.23341101 4.1719036 13.837068 -0.20988882 -0.3656575 -4.0099297 -10.432127 -1.3464507 6.2917275 2.6257515 0.84671056 -2.4480684 -2.8504393 -15.559992 2.142156 5.547888 0.114350356 -0.31823468 4.555361 0.79527587 9.46835 6.0046353 -1.8133371 9.516344 2.8562648 -0.7557045 7.0909786 3.464262 -6.892711 2.4633482 1.6885302 -2.6096845 3.8059843 -7.8587527 -9.495853 -2.651466 -12.516824 4.340863 5.023799 -3.7900524 -3.7176504 0.31430635 -0.22782944 9.462979 -2.862943 -3.3657455 -2.3784044 3.636 -0.36610624 -0.14212903 3.057723 -1.5490507 3.0710206 -3.821113 -4.0489907 -0.26063418 -2.0142515 -4.6974087 5.411928 -0.7518575 -5.9363527 7.142524 6.4714417 7.1477633 3.9513006 1.6826475 -6.3886175 3.7497087 7.594802 -6.0973487 1.5936716 -7.9123015 -0.12635234 -5.707319 -6.1261454 2.421003 -4.334953 -1.2067139 -2.4935427 5.821471 3.8792734 3.5252738 -1.7345836 -1.785303 4.522492 10.078471 11.097157 -5.43746 2.413708 7.445696 0.5928943 0.69300026 -9.450506 -10.256275 -4.3257113 6.9729247 6.7522907 -2.864771 6.7453337 -1.8450792 4.573619 -3.265522 6.530901 -0.36153474 7.1667547 -3.1223621 2.4632263 -7.1673813 3.7694364 1.5482001 3.2348385 7.0496283

(9Z,11E)-octadecadienoyl-CoA is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,11E)-octadecadienoic acid. It derives from a 9-cis,11-trans-octadecadienoic acid. It is a conjugate acid of a (9Z,11E)-octadecadienoyl-CoA(4-).

8.822973 23.494701 5.328003 -10.144396 7.2912498 -26.374393 -5.4999456 17.86403 0.875336 16.541155 19.765 -17.547789 1.8412124 8.625288 6.0205646 -11.222356 9.488718 3.6074393 -39.360996 14.310699 -20.528887 -19.197556 -18.72706 -22.652353 -18.490074 10.523488 5.879781 23.70352 -10.531773 -17.351442 0.15564926 -2.1890678 2.4217927 18.711102 25.599417 11.594374 2.353637 24.808292 0.16556473 6.1713467 -11.7827835 -4.4272966 -5.418021 -8.694546 -24.020075 1.9320376 6.0163794 1.749039 -3.1018276 11.626942 23.796432 2.77171 15.363351 14.416819 18.852448 -9.552889 1.6977876 -1.1008489 -6.628753 -15.782464 4.228486 -17.460888 10.543232 23.764345 -1.4765451 -0.4393947 5.663109 0.81883746 8.469714 -0.02418822 2.6303487 5.6488314 -23.774147 11.514128 -1.5906647 3.9363434 -19.040493 13.905143 7.225895 7.7344737 -11.484824 -8.736462 0.05088748 15.113269 2.5284603 -2.613985 12.0227165 6.446715 23.115042 -14.531708 -2.0613835 1.9488267 12.594891 2.337221 -6.3922524 -1.3356572 14.332208 -2.4851902 8.466489 7.0131764 12.929827 10.928847 -15.0728 -2.0445182 -5.8443394 2.2308571 2.1261196 0.96705085 10.556992 25.995678 -20.173801 -1.3078368 -17.89992 -5.1685176 12.9253 -2.921164 -5.985618 5.774366 16.827417 19.75612 25.022123 -0.13590083 -24.600508 0.26295412 14.951237 -32.03379 32.566383 21.275126 -4.6867614 25.572298 19.5935 -3.7326176 -19.927795 21.390228 31.202566 -2.850159 10.165064 1.5250264 34.342445 17.829752 -4.742987 -4.3898153 6.102104 19.022312 32.74799 -32.152027 -10.525355 31.96247 -29.352486 3.468186 16.076557 -0.56883574 -28.31054 6.5661707 -9.34474 6.512184 20.720415 26.56012 33.081085 -12.75018 -20.794815 4.4314213 -24.135994 -13.320443 14.37176 -9.886664 31.828163 18.9156 -17.67612 1.8559842 8.242973 17.36876 11.12599 -4.591131 -0.3729053 -5.080019 32.278843 11.062683 -8.535635 -9.233328 2.8035996 -1.3838803 -9.8400755 -1.9510229 19.7662 4.7954307 -4.0580883 -5.021045 4.9210024 3.0026543 16.370922 19.45138 2.7839422 -6.4314275 -3.1775231 10.337356 5.2509384 -0.14580338 1.6340563 -0.090047345 -9.306232 -9.687347 13.762312 16.0359 3.8714604 -1.3486165 2.9650195 -5.541842 12.940049 11.841091 1.7181811 6.007252 4.9280295 -2.773436 3.2317142 9.520491 -7.592094 5.7003317 17.636236 -4.059108 -5.919876 -3.0007896 -11.644628 10.813273 -26.842701 -7.4474807 -10.085449 1.100345 -1.3283054 2.2934928 0.9874677 13.50459 -8.401061 -7.7796535 -0.23117521 1.6145388 23.062176 -5.3289986 -6.6717057 -7.85346 3.5280468 -1.6630235 0.16283974 -7.0730386 12.122872 1.8280934 1.5490716 -9.732367 -6.3747125 5.3872333 18.242937 7.513807 4.9935536 1.9782766 -0.84935105 5.102292 9.501948 -23.581398 -11.022592 -6.548289 -1.4495912 -13.263919 -6.4686995 -5.112007 8.813343 -2.858787 11.790215 -0.93644303 13.978982 -7.8768487 -3.8435276 3.1327846 13.197838 -1.087975 20.431047 13.908268 -5.3739157 -13.11965 5.072492 -1.2421509 -3.14104 -4.1060305 -10.855942 0.24476814 17.249582 -5.9540215 1.1343398 -7.7772865 13.774693 0.07560912 18.296473 -2.5308459 17.321405 -5.2685013 4.839066 -19.045923 0.65573627 9.397673 8.790987 9.743517

3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol is an N-alkylpiperazine that is 1-(3-chlorophenyl)piperazine carrying a 3,3-diphenyl-2-hydroxyprop-1-yl group at position 4. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types. It has a role as a serotonergic antagonist. It is a N-alkylpiperazine, a N-arylpiperazine, a secondary alcohol and a member of monochlorobenzenes. It is a conjugate base of a 4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium(1+).

-1.0081403 11.024695 -2.8787313 -5.5793605 0.99808013 -8.512347 -15.622472 3.933938 -9.931115 2.4522686 8.519305 -7.7169685 -1.6130774 9.954697 2.3296518 -0.7990673 3.0289977 2.3901176 -10.279339 6.488072 -8.591813 2.2758074 -3.542234 -10.218134 0.7929424 -1.4855756 -2.1910148 10.455263 -3.5072312 -6.68208 -2.3001568 -3.4181402 2.0397434 4.041049 -0.9894122 5.2773843 6.239993 2.5241704 -3.4221036 -1.424012 -8.03995 -0.23217328 6.269323 -2.997267 -5.0664845 -2.6758897 10.228701 -7.7094517 -2.41079 1.8687097 9.589433 1.611572 3.385429 -0.96001613 -6.296123 -0.4674421 -3.8496833 -4.66111 -8.266481 0.053172432 1.1337888 -0.95122874 0.015822686 6.1195827 -0.09894551 3.8376772 -3.073738 -1.1291025 -2.2198427 3.8570552 -0.42179215 6.4628253 -1.3245739 0.45354515 -2.5756588 -0.39609838 0.023466215 11.003648 7.7776146 10.618293 0.9120579 -6.3987875 3.549139 1.8317685 -2.2210882 -6.837844 5.1579256 -1.4850487 14.513833 -2.5955303 -1.622776 -12.0378065 -1.9329076 2.364106 -1.477477 6.4597316 -7.3389635 0.38276416 -12.002962 1.8705741 -2.7001834 -4.7650576 -7.679905 -5.1544075 4.238213 1.6571112 -1.3082727 -3.9382973 0.2504848 2.9613628 -1.3730174 -9.571879 -6.371914 -2.901591 11.347901 -6.4827895 2.4916363 2.9181404 0.9879964 6.3057404 -0.68886226 -2.4248214 -8.407103 0.6304372 9.944617 -8.400342 6.0424747 9.9627285 2.9232836 0.23275772 6.5753713 -0.35755733 -13.828196 6.054228 8.187514 3.3182151 -4.0907345 -6.192509 0.16888528 2.2913198 -3.3183963 0.175909 3.5635395 4.714278 13.63188 -7.3745413 -3.1860669 4.8922424 -6.7878275 2.57684 11.942841 -8.509503 -12.395419 1.8296379 -1.4862088 0.34199604 3.151541 0.054604113 1.7026191 -9.060038 -0.54836714 -3.5268424 -10.218901 -4.766931 2.69848 -5.1720486 17.41621 4.069914 -2.3337405 -3.8958251 -3.605046 -4.2603846 9.163509 -2.7654026 5.5646214 -4.579775 4.959574 -0.8265601 -11.115829 -1.3789091 10.726854 1.0861511 -6.784989 0.14062995 7.0049186 1.8030983 -7.640654 5.3826118 -3.326373 2.0903194 11.908441 -3.853634 0.18338338 -5.0856767 -8.3829975 -2.378296 3.5180593 -0.79261947 -1.3785238 -0.39305428 5.36429 -10.5796795 2.686711 2.156048 4.747555 2.6949978 2.4856713 -4.8538594 6.6368704 4.690064 1.8666221 7.103667 1.870183 4.5371327 7.0028653 0.40306354 -3.035759 0.7490394 -3.2437243 -3.1920109 7.5424414 -13.466531 -7.1176133 -8.250121 -11.363925 -0.23958018 6.279509 -5.588924 -0.21868096 -1.3951411 2.0257027 9.607008 5.2262025 -0.81741905 -0.4803613 -0.6141081 -3.723272 1.9953545 0.61507857 -1.6565413 0.11868439 -9.327632 -6.9367256 0.51508003 -3.4560914 -3.3304498 3.077702 0.93367237 -9.246801 4.245864 6.776405 10.576145 9.116795 -2.2013025 -7.705002 0.5424214 5.7591543 -4.537808 -0.15207791 -9.013183 -2.5752926 -0.89899 -7.7758408 5.9429145 -8.7229805 -3.4258342 -5.654555 -0.14936046 2.7778668 6.8308277 2.3409648 -3.7370794 -1.7215593 9.132297 16.907774 -6.9585757 0.9836967 4.6160054 -5.8229165 -1.6507163 -11.534754 -9.257675 -7.870504 8.87102 5.2832823 -1.4967932 5.03798 -1.5323575 4.897906 -2.2172606 1.1603597 1.2991964 10.354596 -7.512274 3.1598272 -6.5917964 0.37806332 1.4955118 -0.7640593 4.7771006

Alpha-D-glucose 6-phosphate(2-) is a D-glucopyranose 6-phosphate(2-) obtaned by deprotonation of the phosphate OH groups of alpha-D-glucose 6-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of an alpha-D-glucose 6-phosphate.

1.6492398 5.98254 2.8181052 0.07898733 0.5377086 -11.34002 1.0665672 1.9870872 6.341937 2.9340975 1.6882195 -3.6545713 -4.553314 4.107818 1.8067629 -2.3010361 1.8978307 -2.93205 -12.089568 5.408076 -4.691329 -8.388707 -6.7188005 -2.5549982 -6.4077044 2.0890594 0.5006812 2.906209 -0.28638554 -3.648593 -0.54682934 -0.7022143 1.8549476 4.4173856 9.129431 0.7510494 -1.1366634 5.1418796 0.48124033 0.08504688 -7.119402 1.7909155 -1.2573965 -0.72696745 -2.8099704 2.0425172 1.6755552 1.5085051 -1.750074 6.7695785 6.096754 -1.9919038 5.489569 1.197907 8.341234 -0.74929684 -1.9278679 2.5579684 -3.6994972 -1.6158895 3.4857202 -4.1340837 0.8236179 3.3185437 -1.4375678 0.4673779 2.2251024 1.9848827 0.34159002 -4.352413 0.9612694 2.9463332 -5.204544 2.1068354 0.65129995 -2.0978699 -8.340606 4.8962755 -0.29049325 0.56372553 -2.8417637 -5.2372255 -2.8101912 -0.38845938 0.57732224 -0.4655752 6.62305 2.428329 3.7555676 -1.0860778 -1.0210366 -0.51482207 0.5143282 0.17130886 -2.0506568 -0.7094322 7.226251 0.8624514 1.3787161 -1.5426246 5.1526346 1.0963377 -6.936598 -0.6621461 2.5056832 0.39545792 0.6372003 0.34288776 2.9717774 2.6837652 -4.9281216 1.4786495 1.9197301 -0.658929 8.320172 -2.8327086 -2.0028987 -0.2006411 5.8939943 3.121939 6.6244726 0.11359231 -9.2255 -1.5344517 2.6286492 -9.192002 8.031635 5.3627415 -4.5736423 5.0033135 0.70004135 2.2885044 -5.739456 6.729323 11.078179 2.1897943 5.7347455 -1.559314 7.613521 6.0572677 -1.8611435 0.15824878 1.2102977 2.5112455 10.900669 -3.5164006 -2.7387085 8.866974 -5.792201 1.3818175 5.752034 2.1984327 -6.6768355 -0.5051554 0.26604554 3.8098273 8.868005 5.5343704 8.619434 -2.1803246 -7.604524 2.120967 -5.2318964 -1.0005417 2.7524116 -3.0341935 13.047254 2.9184148 -6.538268 -0.28254315 4.9315214 6.5004563 4.5025673 -1.9106381 -1.562192 0.17513168 6.892982 5.3301005 2.425936 0.12547992 -5.198152 1.5367671 -5.2054677 -1.3800756 0.17978966 -2.270334 2.837508 -4.1916695 1.5833151 -0.87410724 3.1577103 4.622528 1.4882419 2.804534 -1.3824633 3.4900858 1.6600447 0.21188672 -1.7512863 0.09752198 -2.405741 -1.6512988 3.8724284 6.6792502 3.3722851 1.0859488 -0.7817593 0.77924097 2.2971435 5.5286527 1.1836181 -1.0194918 -4.14296 -0.8684653 -3.4398878 2.8190992 -0.49818125 1.5216789 4.9226136 -2.4635289 -2.2047372 -2.5107105 -0.8738129 4.80213 -1.9247177 -6.580318 -3.6848166 -0.13425179 1.7913636 0.18039954 0.11819552 2.632686 1.2951598 1.9349144 -1.3974797 -0.5443392 6.7907915 -1.7834988 -4.4488964 -2.761202 -1.2174774 -1.2594242 -1.3121724 -1.2607112 6.082584 1.1283292 0.2934866 -2.2025855 0.24561298 -1.3094803 1.8228574 1.3337091 -2.3991652 2.2722611 3.1507206 5.027204 -0.62914073 -7.699863 -3.294273 1.4342307 -2.7883165 -1.6979444 1.8331087 -0.21261448 1.9009917 -2.0533512 2.7537866 1.0150206 3.66394 -0.63143206 0.6399808 2.1103442 2.5055227 -1.8892854 8.051616 7.5783095 0.71552765 -6.049035 2.758942 3.4999819 2.7828493 -3.6783211 -1.7298962 -0.8273955 4.5023427 -5.301002 -1.6352139 -3.521173 4.5471387 1.4775954 2.9324234 -1.9930553 7.365278 -1.27042 2.2005038 -5.6329503 -2.448256 -0.056313902 4.022423 3.2137706

Gemcitabine hydrochloride is a 2'-deoxycytidine hydrochloriode having geminal fluoro substituents in the 2'-position. An inhibitor of ribonucleotide reductase, gemcitabine hydrochloride is used in the treatment of various carcinomas, including non-small cell lung cancer, pancreatic cancer, bladder cancer and breast cancer. It has a role as an immunosuppressive agent, an antiviral drug, an antimetabolite, an antineoplastic agent, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor, a radiosensitizing agent and an anticoronaviral agent. It is an organofluorine compound and a hydrochloride. It contains a gemcitabine.

0.12204003 7.07774 -1.4213623 0.11520825 1.2538395 -8.484284 -5.121487 1.1536093 2.82079 3.647554 5.2838225 -6.8288875 -4.5951123 9.024569 0.5761115 -1.7936982 4.091858 -1.9864641 -12.890977 6.0257697 -4.6927137 -4.2311764 -4.0247226 -0.6986814 -4.4306636 1.3175931 -1.917337 2.792685 1.6318072 -5.6202435 0.16500078 -0.08161712 2.5715423 6.0071044 6.1481776 -0.63553345 1.4056566 3.2139661 0.32792708 -3.7413626 -3.985642 3.3253021 0.8824063 -1.6703571 -4.8322835 -0.51468503 1.9011805 0.8744487 -0.6042077 3.4907267 5.090426 -0.50394934 2.8970106 1.2392541 1.9393861 2.041579 -1.9346626 -1.688845 -3.836911 -2.5377364 3.960281 -1.7260846 1.3662754 2.146055 -3.4234328 -1.0811274 1.2236947 3.700493 -0.12855762 -0.7751244 -1.2061452 2.4365263 -4.8729467 1.2789792 -1.3251197 -2.249922 -3.197678 6.378232 2.9796283 2.1233313 0.008327204 -5.439315 -1.1613611 2.0481522 0.38342315 -2.2748547 4.7549253 2.9389138 5.803057 -2.8854744 -1.4323901 -5.5927625 0.72549105 0.26582152 -1.5729543 0.71047056 3.8442898 0.02274993 -2.89644 -0.21127462 1.9098309 -1.3687131 -5.271555 0.24549025 3.666774 1.8952382 2.9636853 0.61003816 -0.23420195 5.572816 -5.1244354 0.926615 1.1349647 -2.8034759 8.730615 -3.541616 -0.5450062 -0.09052622 4.3911805 4.4490986 5.435337 -2.6008027 -9.170047 -1.6267115 4.3715076 -5.477776 8.424278 5.7077026 -1.8752595 6.16009 1.4256127 1.3256567 -8.041496 5.6020966 12.11073 2.8075078 3.7135673 -0.5467893 5.827295 5.3583364 -0.6444747 0.8737611 3.6533082 3.304526 10.7628565 -3.0033445 -5.26089 8.715033 -5.512517 0.83696914 5.7964997 -1.425566 -8.121235 1.0674523 -2.6504464 3.053952 9.0237 5.3484983 5.3671093 -5.2278748 -2.2118194 -2.927794 -6.6639495 -1.8561827 0.4103144 -4.490886 16.05911 2.3794188 -4.459871 -0.50336915 2.1411989 -0.07211771 7.3280864 -1.9572567 2.609326 -2.6070695 6.8057685 0.85675526 0.17312653 2.7588296 -1.3143803 0.7874475 -3.7352016 -2.4521787 4.8362713 -1.1109459 -3.069747 -0.679505 3.3839371 -1.8210281 9.789949 1.0143489 0.053451817 -1.3122826 -1.0179828 2.2945697 2.7073953 -2.3041124 -1.1807617 1.0770344 1.8461616 -2.8047984 1.8294451 4.9351835 3.4593139 1.1360583 0.77323 -3.6169915 4.950734 3.7453423 -0.35700488 4.1554565 -0.0470623 3.4064755 1.9521934 4.83341 -0.84911174 5.348491 -1.3873484 -2.4457295 1.0442448 -12.2284355 -2.8848999 -0.4194548 -4.35725 -4.677291 -2.539157 -2.4082284 3.3452046 -1.121387 3.0295634 6.6154556 1.3712219 1.7752228 -2.6464834 0.7801788 3.233678 2.2197678 -2.233465 -3.6861327 1.4598856 -4.977364 -5.4452915 2.4909306 0.3504598 -1.26989 3.4089332 -0.9197584 -3.264196 -1.7592381 3.832775 4.5581264 2.3182137 2.784935 0.9247319 5.9112372 0.19427624 -6.545518 -2.2274325 -1.7609154 -3.5709376 -0.89246184 -2.1175265 3.7498329 -0.84627175 -4.104798 0.86316 0.95429444 1.3829211 0.0072435737 2.0948598 1.9356178 1.4224316 2.2050488 11.07495 3.283806 3.7279105 -1.8352442 0.05802059 0.90569943 -0.38894996 -4.293137 -1.8761892 2.416172 4.0838223 -4.179526 -3.0375195 -3.6311374 2.4214416 1.530979 2.2026904 -2.7679288 10.82371 -2.704677 1.5551295 -8.01642 -0.631943 0.9732481 2.628722 2.7477622

Nigerapyrone H is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4 and a 3,5-dimethyl-6-phenylhexa-1,3,5-trien-1-yl group at position 6 (the 1Z,3E,5E stereoisomer). It has been isolated from an endophytic fungus Aspergillus niger. It has a role as a metabolite and an Aspergillus metabolite.

0.096842304 4.9306083 -0.33864814 -4.4183517 -2.547384 -6.6805577 -8.598169 1.5976937 -5.265641 4.9343705 12.196428 -7.2324114 4.7702026 8.567993 6.30218 -4.6178 4.2456923 -0.5382843 -10.707696 4.2539682 -2.7109978 -3.2358425 -0.40872255 -7.5052757 -3.63498 -1.4891593 1.9485642 12.133346 -3.194964 -6.450598 -1.2784394 -0.82181084 2.2652965 3.1339486 4.588639 5.159151 3.3019655 2.159127 2.2805266 -0.16822448 0.33368608 2.8166761 0.12218943 -6.5178266 0.8799997 -1.3985522 5.571221 -5.115428 0.22866565 0.8000772 9.15668 -0.4985547 1.5301403 4.1966224 -1.5969685 -0.22730815 -4.6436534 -3.2335038 -2.518971 -2.298013 -0.025937006 -0.22729558 -1.7442565 4.621413 -0.6332567 2.534103 1.1608711 -0.004375361 2.3876219 -1.3987007 3.926642 1.5844672 -5.8625517 1.2957537 -4.0448737 -3.0656283 -8.710238 9.594542 6.473808 6.7591395 -0.2772779 -3.4938757 0.6372541 2.7320132 -0.12464456 -2.3254168 -3.1218188 -4.8265343 9.260219 -2.7725194 -1.7785889 -5.5386715 3.5968919 1.6501173 0.4046083 -0.6911299 1.8481505 -0.933365 -4.6320677 -0.32828778 0.5824584 -5.0164523 -4.8066897 -2.4883375 0.5863057 4.0669227 0.502182 -6.2539454 4.1822085 1.5456858 -2.825548 -2.2773554 -8.281611 -4.4794035 3.937683 -3.3993886 -0.4668898 3.8138196 2.4776523 6.985448 4.759519 -1.8081722 1.6192775 -1.6693419 8.519513 -10.703684 5.937665 6.2388225 -2.235355 2.5725658 3.0872974 -0.7294586 -8.882012 2.123578 6.397875 2.6663575 -2.7153673 -4.9918804 4.6123343 7.6259737 -1.6820399 0.66833234 -0.94693625 4.8905506 9.990694 -12.436775 -2.5492964 2.1759088 -4.8841224 -1.2306389 4.1817365 -4.1581235 -12.127499 4.291055 1.2536974 -0.6305304 0.3211016 1.7974461 5.120367 -8.254016 -4.497351 2.281798 -0.6212374 -4.1251287 8.547777 -0.47600067 7.4541063 8.268886 -5.3584986 -3.0445395 0.51319396 5.4032683 3.9810004 1.3819624 0.6483076 -3.0266092 6.897989 1.3207601 -5.0936604 -0.05935453 5.405805 -0.9869212 -9.102837 -2.7592015 2.2227783 0.31746277 -9.741021 2.5622497 -2.2425473 -0.73486966 5.4108334 0.19068062 2.732455 -2.0226176 -0.4812251 0.46983612 7.7296114 -2.7825508 1.0969808 1.330788 2.0007374 -4.1057973 0.9760154 3.5037181 -1.03627 -1.3379395 1.3104781 -4.474758 6.546378 0.359971 -2.557787 6.5847135 4.265 -0.8962519 5.6287246 -0.23329526 -0.8091484 1.6789012 -0.06526169 -1.9839168 2.9023674 -3.641111 -7.8323355 -2.3338094 -6.4399824 3.4849343 6.1135488 -0.9539985 0.9791706 -2.051476 2.9477494 10.407974 2.77473 -4.1303205 -2.5559034 -2.496593 -5.0669594 -1.939392 -2.5219285 -4.5944576 -0.5437534 -3.1139135 -2.4555519 -1.1453388 -0.753923 1.1336638 1.4625008 0.0006598234 -6.003234 3.4908826 1.1127663 5.273327 4.718663 -0.65519255 -3.2661579 -1.7904439 4.253919 -2.5535553 -0.7229533 -7.145623 -1.0129515 -5.616425 -7.2731457 2.5980277 -7.0793443 2.165012 0.032386735 2.2865016 1.7751322 2.8809073 0.6423639 -5.151444 2.223396 7.74559 5.343788 -1.4531703 3.3004527 7.8899975 2.5866733 -0.62458616 -11.594181 -0.69159085 -6.5645 6.5927134 4.167587 -1.1841383 3.514513 -0.3760414 5.215167 3.7101946 2.4341388 2.9636614 4.7959733 -1.2142072 2.020998 -4.155098 0.6060116 1.0939585 1.1884505 4.7899423

(4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoate is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoate.

5.277031 11.653984 1.3078468 -6.964125 -5.2424617 -8.07072 -8.198533 1.4829161 -11.481539 8.318939 14.713025 -6.46734 5.311024 4.702982 2.9595833 -4.1935587 6.4168353 5.5467997 -15.191463 5.003864 -2.777906 -3.8497148 -1.3075262 -9.322503 -8.202662 5.7468605 5.6428742 14.180224 -5.4787197 -7.0616617 -0.7508776 -6.8212657 -5.4876227 5.208543 17.128897 8.920459 1.4555299 6.612244 -1.2811438 5.8657055 2.8929195 -8.944038 -1.5882906 -0.2606962 -8.705745 4.418238 0.11295308 1.2508485 -4.3542805 2.9050388 10.190817 6.782385 7.4953732 6.499646 1.8379759 -4.588852 -1.9001193 2.2094197 1.3065742 -5.818429 1.2604723 -9.8341675 -1.377171 11.338701 1.824457 0.7933507 4.6836433 0.42500126 5.0627117 -12.8637705 7.3462276 0.3156572 -6.3237658 -0.45606017 -2.6826394 4.369872 -6.180227 8.991853 4.7951097 4.8228936 -4.2403884 0.8153323 3.5712066 11.873029 2.2827911 -2.92995 -3.8952653 -1.1945057 10.685258 -7.8732944 2.1378696 1.281167 8.041682 -3.084382 -3.1262853 2.1792197 -1.9690558 1.4419823 -1.8253804 2.8957055 5.7253895 -1.0536656 -6.4275208 -3.5656 -6.5834537 5.534068 -3.7949526 2.3645387 4.88615 6.021952 -6.138246 -2.0225735 -13.3931875 -6.1224604 -1.046714 2.0583475 -10.310902 8.65134 6.7242875 10.595292 14.977244 -0.70630175 5.4801564 2.7921467 10.24947 -19.604578 10.643633 14.916671 -7.568686 9.579377 10.558058 -7.0625267 -4.9807725 0.86083275 8.619753 -6.995895 2.3953643 -1.1895599 12.797055 3.866373 -1.2341826 0.2673996 4.2246313 6.4651117 8.914359 -16.542099 -3.4929447 8.926552 -6.924105 -2.6034718 -2.6802938 -3.5064957 -12.503009 3.1949608 -0.11673201 -0.79118836 -2.2532775 9.28335 13.681729 -3.5343702 -10.89196 9.130029 1.9614444 -5.919795 9.7013645 0.9176334 2.3044322 9.996673 -2.166591 5.2878184 -3.0680523 9.837884 -1.291737 3.2632139 -1.6824095 3.5167422 12.327838 3.5418599 -5.1411037 -5.416434 1.7830572 2.811552 -8.078977 -0.4082799 7.0565376 2.3542285 -5.758757 -2.3441038 4.6102247 7.9186554 3.8900635 12.0253935 2.2215345 -4.280786 4.478342 7.7119946 8.718631 3.12966 6.574914 2.0227764 2.6613996 3.6323562 1.9871229 -1.4546584 4.8835597 -4.3794518 1.3013606 -7.4917297 5.9757338 -4.20553 -1.2486002 3.0225337 7.7412677 -8.609871 4.792654 -4.3356752 2.7685692 -8.527784 5.5558686 -4.1187344 -3.0567951 9.521361 -5.1202497 3.7407978 -16.104925 5.3485384 -9.072472 -0.89706564 -4.8571496 6.854396 6.059 2.6982036 0.99072915 -5.259447 5.856202 -3.4293427 8.283934 -5.3326097 -9.002924 -10.206769 -3.8983476 -1.3645691 1.7790147 -5.1451497 1.5462081 6.5804067 -6.04632 0.9323211 -5.1361775 12.305545 10.472315 3.457143 -0.28870803 3.8134487 4.193426 -7.1824646 11.803511 -0.58106816 -9.788884 -5.3743086 6.956331 -5.1923695 -4.4831915 -4.376882 1.2814418 5.0383105 11.053307 -2.8757417 9.34467 -3.1810124 -4.7126327 -1.5333076 -0.92897224 2.7378142 -0.35215086 13.712876 1.6930448 4.2051077 7.019181 -5.5472784 -8.998416 9.05595 -4.8207407 4.5622773 8.886934 8.419543 -0.3265184 -3.9057448 8.328956 8.184414 5.686099 2.4989352 5.541833 -3.3191051 2.0873923 -0.6511249 0.094205245 2.4025955 1.85326 0.46301827

Cis-sesquisabinene hydrate is a sesquiterpenoid that is bicyclo[3.1.0]hexane substituted by a methyl and hydroxy group at position 3 and a 2-methylhept-2-en-6-yl group at position 4. It has a role as a plant metabolite. It is a sesquiterpenoid and a tertiary alcohol.

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8-chloro-2'-deoxyguanosine is an organochlorine compound comprising 2'-deoxyguanosine having a chloro substituent at position 8 of the guanine ring system. It is a member of guanosines and an organochlorine compound.

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1-[(9Z,12Z,15Z)-octadecatrienoyl]-2-[(9Z)-octadecenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 36:4 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z,15Z)-octadecatrienoyl and (9Z)-octadecenoyl respectively. It derives from an alpha-linolenic acid and an oleic acid.

7.5341954 14.099724 4.93855 -12.681549 4.1953278 -11.71936 -8.395604 8.018342 -12.888281 10.979443 20.552166 -13.845397 6.656509 1.9555254 0.69424087 -9.633242 2.3635159 12.809825 -24.783487 2.4944541 -6.9548726 -7.2852726 0.08316395 -20.177395 -11.46829 13.591876 0.29730088 22.908844 -11.720128 -14.630839 0.4505858 -11.768396 -6.2627616 10.208399 22.05073 13.927861 -5.561161 27.519968 -2.0412834 12.029558 -2.982049 -16.540693 -5.2351737 -7.527043 -21.65312 3.8478029 0.6134598 3.9935825 -3.3789585 8.198063 19.115469 6.6348987 15.516048 8.916105 11.709839 -15.38527 -0.24348846 -1.4790007 -2.6398761 -9.713004 -0.79773086 -21.038963 2.092363 25.156317 8.698638 3.577455 2.8902466 -3.5982242 12.187744 -11.67119 2.6097388 -0.9180062 -11.427441 10.035252 -2.4018435 5.5784907 -9.781772 14.764663 6.439169 6.888596 -10.679791 -0.5385818 1.4068129 15.806845 3.2428727 -0.4576354 6.3776717 5.826795 25.647999 -14.317365 2.5247269 9.573368 16.527668 -5.008936 -4.8708196 -0.37856606 6.8415484 0.05910457 10.856164 12.351836 11.572878 7.3383074 -9.403398 -1.4800687 -21.397703 9.106468 2.2918808 -3.512124 10.153368 21.02321 -12.274753 5.0469475 -22.648985 -5.8379025 4.414434 7.77194 -9.860952 10.02137 12.953094 17.258522 28.05077 2.544615 -7.161455 0.9540017 13.830854 -41.63243 21.989347 28.973473 -1.7462543 21.213385 22.366495 -15.808124 -10.466201 8.788815 17.264614 -3.7494106 10.006715 4.224602 28.232288 5.863247 -11.19721 2.0530007 2.1672075 9.056189 24.072063 -32.11871 -5.964485 24.75607 -19.369568 0.26689833 5.0196896 -0.76150525 -21.785877 4.284361 -9.050142 8.341636 7.0536933 22.790897 33.350765 -5.260937 -21.956806 10.768281 -11.17668 -14.247857 19.491245 -0.13401936 9.634528 22.247673 -11.023236 15.288867 10.92336 20.400291 -1.1061647 5.752244 -3.3195088 -0.06372543 31.937237 8.807449 -18.655645 -19.994932 2.1256282 5.751731 -10.544508 -3.3016837 15.111679 7.5343266 -8.170328 1.8008997 8.648547 15.349706 7.1389394 28.643108 -1.2981545 -3.7375362 1.8105642 4.4888544 7.2420926 12.300572 8.963294 5.3220043 -11.487064 -0.6094658 6.71541 4.483648 8.465061 -10.080491 1.7974255 -4.158554 4.749582 1.823612 -10.460965 0.11075497 10.383055 -18.42383 0.21750034 -2.1260085 -5.6113696 -4.742317 20.52427 -6.800418 -7.710208 16.002193 -12.9643955 8.067688 -35.682365 3.8171859 -14.237108 -1.3928589 -9.338069 11.765418 8.687254 7.2198534 -7.5632687 -13.530195 6.3106337 1.8381585 25.082594 -3.9898505 -14.336656 -5.2071075 -3.0235693 -2.6323187 6.818924 -7.7488647 5.204981 7.363078 0.28963423 -1.3077509 -6.194481 19.843752 12.72912 3.071372 -0.22422214 1.9459802 5.9474187 -6.6681085 14.992068 -12.609169 -15.029585 -10.863977 8.493281 -11.409423 -3.9947498 -11.115268 14.438526 0.7650175 5.7262287 -10.691379 16.284117 -7.260907 -11.583899 -4.7966533 5.484988 4.021831 3.6062162 26.878368 -5.132986 -7.532751 15.630566 -9.315273 -8.714572 2.140437 -9.624584 -0.34641865 16.976864 11.467034 5.862875 -8.774319 12.460271 11.175555 16.17701 6.4126544 12.591041 -4.231655 12.161045 -10.646731 3.8115225 4.885988 6.088686 9.53311

Alaninate is an alpha-amino-acid anion that is the conjugate base of alanine, arising from deprotonation of the carboxy group. It has a role as a metabolite. It is a conjugate base of an alanine.

0.4925022 1.0128307 -0.22226188 -1.8648504 -1.5911465 -2.9255435 -0.48035276 0.71061057 -0.8947 0.5423039 1.5169343 -2.4458175 0.056340575 -0.46832955 -1.314296 -1.4888421 -1.5364839 -0.911942 -2.15562 1.0223957 -2.7143312 -2.2598894 -1.5242417 -1.4881659 -1.004354 0.5612036 0.50530744 0.8765757 -0.4742958 -2.2246146 -0.28886324 -1.8466256 -0.15934327 1.4629626 1.9174186 0.55368984 -0.589088 0.85434145 -0.1284394 2.967409 -1.1229153 -0.41637793 -0.085448414 -0.4036663 -1.7495011 0.3495123 0.0119811455 0.16004625 -1.0491767 0.86551136 2.491246 0.35009736 0.1339589 1.043027 1.0443826 0.27619094 1.3861583 -0.58453596 -0.9091561 -0.8196438 -0.21778893 -1.1364514 1.1950053 1.4543866 -1.6288306 1.4366728 1.7132525 1.146644 -0.34895003 -0.07894712 0.73386323 1.9449797 -2.5904245 -1.2339591 -1.9621956 -0.548065 -1.1417739 -0.2140482 -0.29498956 2.1567895 -1.5216485 -1.191679 -0.9959967 1.0073434 0.9721504 -1.4113257 -0.40569508 1.5850527 0.6087471 0.60490906 -1.321331 -0.13518454 -1.2683593 1.0040092 -1.1852437 1.5793812 0.58307445 0.06922878 -1.5448188 0.19594218 1.3424797 -0.4769605 -0.65041256 -0.7586486 -0.7615126 -1.2355275 -0.25508273 -0.59668386 -0.75609344 0.14511198 -0.55918866 -1.4757264 -1.496453 0.37489733 1.2636882 -0.30552423 1.6778823 0.1999055 1.0456483 1.1308979 1.1080905 -0.9722847 -1.2839173 0.066009745 -0.30082545 -1.0969138 2.2929199 2.4345746 0.20001769 -0.6516409 2.770275 -0.05868831 -1.6452738 0.98386586 1.1169041 0.21099027 -0.21491651 0.0007273704 3.0476942 -0.48656392 -0.13607281 -0.49558118 -0.24389166 1.3842404 2.487213 -2.2540448 -0.41620094 1.3815401 -0.40582383 -0.03020823 0.011707902 -0.16785234 -2.130916 0.055804044 0.52778274 -0.07134567 1.5580227 0.7982074 0.5342238 -0.4554664 -1.4001805 0.49793774 -0.21619314 -2.07083 0.05398167 -2.5647626 2.2228365 1.0336382 -1.0953383 0.10163841 -0.72218156 1.4910879 0.23488504 0.6534244 0.060664915 -1.2280431 2.1480143 1.7037749 -1.0817722 -3.22029 2.0664537 -0.11955496 -1.4170665 0.17603448 0.9627332 0.01067993 -1.4072177 0.7452252 0.98536193 1.6362828 2.3233116 2.2099895 0.6724996 -1.1721511 -1.2918619 0.01071164 0.960318 0.8001788 0.13818502 -0.9020903 -1.7792709 -0.350396 0.8384853 1.4871192 -0.27849254 -0.2639057 1.4508283 0.36638874 1.4145713 0.945936 -0.03326568 -0.78674066 -0.79415524 0.7286693 0.7489706 0.6984555 -1.4819868 0.02318522 0.606698 0.71704286 -0.03588607 -0.035036348 -1.4783897 0.6305694 -3.0921888 -0.13769504 -0.5500374 -0.03999847 -1.8713069 1.1293578 0.2316984 2.1989465 -1.7641177 -1.0614297 1.3854432 0.03255579 1.5358164 -0.81502604 0.43009245 -0.17668076 0.7403585 0.68882173 -0.053567663 -0.16708015 0.7223681 -0.9994815 -0.4596334 0.6661765 -0.97319055 -0.20322448 1.654044 1.0161618 -0.58192843 1.0813023 -0.79892236 0.6534849 1.0838944 -1.2102358 1.0518607 0.28184304 0.31863657 -0.86313385 0.21057703 0.24235266 0.66134757 0.91318107 0.8421661 0.8405661 1.506439 -0.73090315 -0.647416 -0.035718992 1.3576924 1.709171 1.8676801 -0.6324596 1.6618843 -0.023744568 -1.0147125 -0.9134769 -1.3176517 -0.6743405 -1.1743762 0.21142961 2.0420938 -0.6297903 0.15717536 0.30659002 0.56492794 -0.5228662 3.7418559 0.07236607 1.4590703 -1.9870613 -1.1749179 -2.4480176 -0.99827933 0.5830664 1.2197993 0.58350253

N-[(Z)-dodec-2-enoyl]morpholine is a fatty amide resulting from the formal condensation of (Z)-dodec-2-enoic acid with the nitrogen of morpholine. It is an enamide, a fatty amide and a tertiary carboxamide. It derives from a morpholine.

4.8235216 4.4830976 0.65410525 -5.472973 0.61244625 -2.2995396 -6.8995357 3.4563909 -5.9710107 3.3762763 7.5861363 -5.536233 -0.27828744 1.2836003 -1.4744896 -2.4029408 3.441106 3.7668238 -4.613864 1.9972537 -4.0498514 -0.14387263 -3.307434 -9.129567 -2.755771 2.498821 1.2603078 9.411408 -4.3102903 -3.184689 1.8661519 -2.5574572 -0.8894078 5.1246243 6.652679 2.6474013 -0.059040785 8.313253 -1.5231229 1.5074735 -2.4314656 -5.450307 1.8793906 -0.378443 -4.7529554 -0.15295756 0.39099994 -2.1373181 -0.46791863 2.0249999 5.0450497 1.5338845 3.3163776 2.0984967 -0.27820486 -2.5207071 -0.23725224 0.85087454 -1.1776085 -2.3761885 1.645221 -5.7566442 -0.78174776 9.464664 3.0420494 1.0944532 -0.39771807 -0.97241056 3.7790627 -2.4535518 0.027891174 -2.0491529 -2.722583 1.7531146 -1.039554 0.21873085 -0.5952157 8.509382 3.8277843 2.2227218 -6.134903 -2.880223 0.29617667 6.8417997 2.8791173 -3.4456851 0.031297736 -0.01347769 10.62361 -5.6490207 0.43971568 2.1293173 2.1710117 -0.9300404 -3.1468265 0.42914018 -2.193595 -1.3712335 1.1150845 4.6093926 3.29915 -0.6003294 -4.507379 -1.6558561 -3.1480415 5.05299 0.3944382 -0.7136086 1.5859573 6.2991304 -2.7565196 2.5873823 -4.996485 -1.5341862 4.337079 -2.8490562 -3.9416249 3.986289 5.0312805 6.793008 5.901935 1.1838157 -1.7223918 0.80641997 3.8614624 -10.827266 6.9355483 7.662241 -0.049161702 4.9658957 4.7786264 -4.475205 -6.8223577 5.7525725 5.663917 -1.1819512 4.261713 1.3087112 7.228446 1.9502128 -1.9002751 0.6650599 2.3380191 3.8765287 5.080432 -7.9492693 -5.024506 9.181191 -5.1400695 -0.1876072 0.19535547 -0.2950877 -1.7103096 1.0517025 -2.7691252 0.892368 1.186143 5.4456515 9.738633 -1.5254003 -7.497029 0.49755242 -5.05988 -4.710501 3.238699 -1.694687 5.496462 7.093787 -3.297935 2.9321225 0.5479183 4.347507 0.5734164 0.081375316 -1.2829304 0.4148945 5.4798956 3.4315748 -7.390949 -4.9207163 1.8400232 1.5143619 -3.5170581 1.7016671 5.1045537 2.6060858 -1.1798841 0.11816309 1.3919168 5.4235277 3.9123125 4.869672 0.6220832 -0.431773 -0.48309943 1.9315151 2.3804204 2.2666812 3.8690376 2.834361 -0.89316535 0.9320596 1.3018904 2.5303442 1.502102 -1.9869897 2.2770252 -1.1595353 -0.42732763 1.9403012 -1.9234619 -0.96623206 3.280809 -4.9564447 3.2797034 -1.9616723 -1.3800216 -6.0802364 0.28664657 -0.646052 1.0492302 2.824051 -5.054952 -0.45076364 -8.894996 1.6399587 -3.0419059 -1.4623978 -3.6171136 3.692181 -1.1322212 -0.37953445 -1.0111935 -1.8660114 1.6089764 1.6154516 4.12332 0.8281461 -3.5549507 -0.94309235 -0.04903655 -4.364139 -1.8956077 -0.64742184 -0.7959208 1.3700461 1.8139069 0.26092386 -5.6137557 4.2497134 6.608682 0.7490138 3.0732365 0.7212879 -0.28910506 -1.0637153 5.3763895 -4.9712563 -4.104439 -6.0593696 -0.1338048 -3.3013003 -2.922372 -0.69061357 0.27388728 -0.24854474 -0.6739783 -3.2571669 5.123556 0.4930038 -3.8515751 -2.8666046 0.82345164 1.6549747 2.58415 3.5022216 -3.5450702 -1.7786493 -0.35730314 -2.7102995 -7.3257837 1.3508689 -3.2709925 0.53924626 3.9401293 1.3445148 0.47224188 -2.5958803 3.2156231 3.0049198 4.2624497 -0.20120794 5.6484504 -1.0253961 2.438604 -6.514933 1.993177 -0.5383837 -0.08046165 4.151903

D-glucuronic acid 1-phosphate is a uronic acid phosphate consisting of D-glucuronic acid having a phosphate group attached at the 1-position. It derives from a D-glucuronic acid. It is a conjugate acid of a D-glucuronate 1-phosphate.

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1-(1-methylindol-5-yl)-3-(3-methyl-1,2-thiazol-5-yl)urea is a member of ther class of ureas that is urea in which a hydrogen attached to one of the nitrogens has been replaced by an N-methylindol-5-yl group, while a hydrogen attached to the other nitrogen has been replaced by a 3-methyl-1,2-thiazol-5-yl group. It is a potent and selective antagonist for the 5-hydroxytryptamine 2B (5-HT2B) receptor. It has a role as a receptor modulator and a serotonergic antagonist. It is a member of ureas, a member of indoles and a member of 1,2-thiazoles.

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Novclobiocin 109 is a hydroxycoumarin antibiotic with formula C34H35ClN2O11, that is produced by Streptomyces roseochromogenes It has a role as an antimicrobial agent and a bacterial metabolite. It is a hexoside, a hydroxycoumarin, a monosaccharide derivative, a member of benzamides, an organochlorine compound, a member of pyrroles, an ether and a member of phenols.

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3-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-N-acetyl-D-glucosamine is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It has a role as a human metabolite. It is a conjugate acid of a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc(1-).

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(11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z)-3-oxoicosatrienoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an icosanoyl-CoA. It is a conjugate acid of an (11Z,14Z,17Z)-3-oxoicosatrienoyl-CoA(4-).

7.893154 24.832087 5.40252 -10.064173 6.093629 -27.95954 -6.1545887 16.093534 -1.0600222 17.962961 22.96453 -18.20431 2.184496 8.819994 6.8741016 -10.316973 10.942269 4.15497 -40.38398 15.775862 -19.602884 -19.220715 -18.175674 -22.89218 -19.282007 11.60582 5.708184 25.476599 -10.258228 -18.072247 -0.09739999 -4.542586 1.3375486 18.521088 27.528484 13.054696 3.1396008 26.562887 0.15364744 8.001418 -11.432824 -5.676326 -6.3706 -8.889492 -25.387424 1.8746679 6.77787 1.6045837 -4.5545435 13.64387 26.078758 3.6742744 17.189308 15.447397 20.420776 -9.300253 1.1973243 -0.28076273 -7.385519 -15.795952 4.3167605 -18.945545 10.419858 24.947737 -2.7053638 -0.41658986 6.8101273 2.1063843 9.129138 -2.403526 3.7338614 6.2595315 -23.37945 11.000518 -0.9972899 4.8878274 -20.416328 14.963251 8.676004 8.016658 -11.216597 -9.30052 0.76526284 16.772635 4.169267 -2.9592836 11.020771 6.1788797 23.710665 -16.857702 -2.6577728 1.3952078 14.133999 2.4104679 -7.8148565 -1.6595551 14.280395 -2.3839743 7.4365916 6.4985914 13.407097 9.813461 -15.969447 -2.6592913 -7.385836 1.566777 1.128495 0.11954488 11.16113 27.742735 -20.874283 -2.499595 -20.595335 -5.843597 13.107409 -1.1262729 -7.7597327 7.7157636 17.1366 20.24906 27.089035 -0.8883392 -23.364786 -0.3894939 17.911057 -35.206856 35.435635 24.583948 -7.2500105 28.412453 20.530163 -5.363283 -21.256416 21.96466 33.05236 -2.6450205 10.862504 0.7627729 35.84103 19.597246 -3.845114 -5.1385016 6.446928 20.245655 33.50842 -33.898144 -10.037334 33.265236 -29.666946 3.3606038 16.038567 -0.9979869 -30.401474 5.7361016 -10.451909 7.730449 20.526472 26.958296 34.785423 -14.801554 -22.27715 5.273563 -23.770264 -13.686256 15.536478 -10.021578 31.551662 19.730297 -18.463528 2.194994 7.1635537 16.970345 12.637863 -3.6185591 1.2786899 -4.7669125 33.632076 11.721864 -8.163879 -8.413297 2.4755826 -0.69168544 -10.335025 -1.9453285 21.447483 3.8998485 -5.5031557 -5.366638 5.6788015 3.8422792 17.14281 19.440983 4.179997 -6.2357635 -3.488475 11.471269 7.290422 0.36041555 1.8368837 -0.20688586 -9.807898 -9.478222 14.365303 15.69428 5.452107 -1.768155 3.0316546 -6.7406516 13.388827 11.383903 1.4502517 6.2669625 6.5741363 -4.168267 4.202126 9.866314 -6.1772065 2.7805269 17.287277 -4.6401486 -6.4672475 -0.23609285 -13.130678 11.328822 -28.891973 -5.7779393 -11.909882 1.0482866 -2.7956915 2.164733 3.528226 13.467117 -8.934735 -9.788772 0.97156894 2.5765162 25.518991 -5.8304977 -9.929633 -9.033555 4.2504873 -0.99980587 -0.38453084 -6.689926 11.567225 0.98692256 0.21227539 -8.9673815 -7.0320067 7.8415422 21.117847 9.27777 3.6799815 1.8852941 0.32630858 4.1091375 11.652808 -22.584892 -12.17231 -7.805877 -0.16693735 -14.078221 -7.4185166 -5.7473125 8.452338 -2.798881 13.09164 -0.84547716 14.93112 -9.026507 -4.7002563 4.0953994 13.391367 0.052005358 19.780235 15.683203 -5.253304 -12.45104 5.711968 -1.5673261 -3.880111 -1.467312 -9.882075 1.6135715 17.245586 -4.0144057 1.7134411 -9.957597 14.389027 -0.13061538 18.07275 -3.2639976 18.07463 -6.3712535 6.0481157 -18.614935 1.199201 8.896309 7.646946 9.44299

(25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl taurine is a cholestanoid obtained by formal condensation of the carboxy group of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid with the amino group of taurine. It has a role as a human xenobiotic metabolite. It is a cholestanoid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a monocarboxylic acid amide and an organosulfonic acid. It derives from a (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid and a taurine.

6.2682066 5.83364 -1.2183447 -5.8148155 -2.5337145 -11.744786 -4.2101927 3.3463278 0.6158283 11.573282 9.079752 -11.720562 -2.9994106 8.015927 2.5906126 -1.6996955 7.7890515 -4.434573 -13.955046 8.540716 -13.744799 -11.523522 -10.675169 -7.1206465 -11.025433 5.547149 5.298335 18.466366 -5.114211 -8.827458 0.046041697 1.2649245 -3.5208035 11.955626 14.032404 2.636427 -3.7746625 9.569987 -8.087817 3.2652204 -8.564973 -1.1865697 11.27876 1.392035 -8.069345 -2.1235445 4.604069 -0.12499021 -3.2638028 11.385813 6.873058 -2.1454074 8.302886 0.06792657 4.42907 5.169965 0.62476635 8.943012 -1.6369323 -3.1857867 6.9527473 -9.730999 0.1099452 13.280622 -6.3607917 -2.219876 4.3645163 5.1986284 3.0028484 -4.9793673 -4.551288 3.954111 -8.837616 1.461083 2.6164348 -7.770566 -6.519939 11.590034 5.6885695 7.197264 -5.5983605 -3.789342 -3.4981139 11.265673 4.1141987 -9.869641 4.694639 -2.2155879 17.167137 -5.0254164 4.8411894 -0.9609633 -4.3905864 4.102344 -2.9253092 5.831581 1.4824517 -0.25900793 -4.8211436 0.30331874 0.67150986 -5.0934305 -12.10944 1.7530361 5.930694 5.186307 -11.360507 -6.7211185 -5.7319155 12.401376 -15.726009 2.0418184 4.591234 -1.2306759 8.906704 -7.9183393 -0.36572242 3.286453 5.7750835 14.382201 8.241462 4.1334805 -8.722969 -4.0716176 8.245144 -14.866018 15.310487 6.3297744 -6.80362 9.698783 9.67922 0.28604838 -11.890414 6.193047 10.150036 -0.56754196 8.211146 3.2117267 13.766788 7.728276 -10.068536 1.1185882 2.900474 6.370826 6.660208 -7.8825035 -10.019135 10.261596 -7.921511 0.63404375 -0.4889232 -3.7271311 -5.836477 2.7027602 3.938776 -3.0024018 10.633328 6.8178444 11.508374 -3.7968225 -11.461859 1.0155318 -10.445304 -5.590106 -10.20592 -4.5003104 13.446266 4.580615 -9.867368 -3.1260564 -0.64841497 7.593378 2.1749809 2.7199605 -4.3886266 -3.6864278 7.334539 15.831934 -8.251163 -4.1593575 -1.5884787 8.764109 -8.873446 2.5856392 7.7533245 3.5964077 0.5900032 -2.4572015 5.39722 6.800071 10.522014 12.971002 5.6164994 -6.632308 1.6076156 3.463699 9.214856 3.4524837 3.280645 4.1334324 1.7634326 -1.3417232 10.193727 11.234467 5.223417 4.480336 3.9912643 0.7110911 3.6561546 9.5176525 -0.045549512 -2.6018775 -7.424534 -7.1058817 1.7171979 4.5979047 -0.16161859 -4.873668 -0.8433243 -1.865317 2.4927387 -4.264704 -6.9463196 3.0627594 -3.6229706 -9.523909 -8.102124 4.6755395 -1.6104195 9.857731 0.0014688373 0.9497423 1.0055805 0.08808619 3.3977096 3.8490846 8.909319 0.71449107 -2.6294034 -8.965638 -6.1832285 -0.95135444 -3.3095999 2.1063058 -4.1018977 0.9299679 0.3751619 1.9918147 -5.5927615 -5.353929 7.3376307 2.8377526 -1.7408655 4.921192 -2.3673427 7.5123496 7.5178227 -7.3058376 -1.1977258 3.2660968 -4.599636 -1.1913646 -4.0299015 1.0736471 -2.510413 -3.847463 4.734313 -0.7720661 9.10395 -0.9629939 -2.7171175 -4.2455544 -2.7941668 7.471344 14.060947 0.2725457 -1.5604224 -4.9199514 0.42028096 -8.681755 -10.587297 -3.9357142 0.787996 1.8361881 7.398136 -10.421112 -10.725782 -2.3550582 14.623063 4.583116 7.9776964 -3.801188 16.420803 -1.6314459 -5.402222 -16.782797 1.4556274 -2.057508 6.058078 7.0873117

(8E,10S)-10-hydroperoxy-8-octadecenoate is an unsaturated fatty acid anion that is the conjugate base of (8E,10S)-10-hydroperoxy-8-octadecenoic acid, obtained by deprotonation of the carboxy group. It is a long-chain fatty acid anion, a hydroperoxy fatty acid anion, an unsaturated fatty acid anion and a hydroperoxyoctadecenoate. It is a conjugate base of an (8E,10S)-10-hydroperoxy-8-octadecenoic acid.

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N-methyl-N-pentylnitrosamine is a nitrosamine that has methyl and pentyl substituents. It is a potent oesophageal carcinogen. It has a role as a carcinogenic agent.

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Heptacosane is a straight-chain alkane with 27 carbon atoms. It has a role as a volatile oil component and a plant metabolite.

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Delta(9)-tetrahydrocannabinol is a diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. The principal psychoactive constituent of the cannabis plant, it is used for treatment of anorexia associated with AIDS as well as nausea and vomiting associated with cancer chemotherapy. It has a role as a metabolite, a non-narcotic analgesic, a hallucinogen, a cannabinoid receptor agonist and an epitope. It is a diterpenoid, a benzochromene, a polyketide and a phytocannabinoid.

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TuMP is a ribonucleoside monophosphate that is tubercidin with a phosphate group replacing the hydrogen on the 5'-hydroxy group. It has a role as a metabolite. It derives from a tubercidin.

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Eburicol is a tetracyclic triterpenoid that is 24,25-dihydrolanosterol carrying an additional methylene substituent at position 24. A natural product found in Taiwanofungus camphoratus. It has a role as a fungal metabolite. It is a 3beta-sterol, a tetracyclic triterpenoid and a 14alpha-methyl steroid. It derives from a 24,25-dihydrolanosterol.

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Tyclopyrazoflor is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 4 by a pyridin-3-yl group, chloro group and an ethyl{3-[(3,3,3-trifluoropropyl)sulfanyl]propanoyl}nitrilo group, respectively. It is an insecticide from Dow AgroSciences LLC. It has a role as an insecticide. It is an organofluorine compound, a member of pyrazoles, a member of pyridines, a tertiary carboxamide, an organic sulfide and an organochlorine compound.

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Alpha-D-Gal-(1->3)-alpha-D-Gal-(1->4)-D-GlcNAc is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked alpha(1->4), at the reducing end. It is a glucosamine oligosaccharide and an amino trisaccharide.

-3.6417415 8.872155 5.427512 -0.7122839 0.7687912 -25.33184 2.8865871 -0.7860815 15.269951 5.729505 -0.77215517 -6.8204045 -12.063297 8.233935 6.3114963 -3.509775 6.740799 -11.172849 -29.855234 14.134892 -7.050887 -18.814169 -14.158138 -6.5003915 -10.976692 2.816549 3.4184935 7.4701476 2.0028827 -7.3593216 3.0551581 -2.3432438 4.103201 11.104005 21.169403 0.19313955 -6.791571 12.531484 3.3900175 0.27957863 -14.058363 4.7865167 -2.3684402 1.6353375 -3.9096923 0.5385886 -1.1076924 9.382984 -1.5463825 26.483078 8.889223 -3.8604295 12.765241 1.8578577 18.888317 0.13692938 -4.987327 12.330559 -4.583943 -3.1429791 5.6783204 -9.356168 1.573558 6.6827936 -7.780188 -0.21585438 5.5155535 5.3411765 -1.6555716 -9.703211 1.2744743 6.075592 -12.320815 5.235711 0.20912445 -8.515176 -20.865133 13.982512 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194481 -0.50835365 -0.63993895 4.3442273 -1.9256669 -6.2689643 10.866376 4.1968827 -0.30989927 -4.5699625 11.990113 -0.7918539 -17.53771 -0.68950176 11.661287 5.105915 -1.4943488 2.9004598 2.5177484 5.7874336 -9.335434 7.858783 5.4459906 -2.987765 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.832389 4.1723437 -14.8238125 -4.6576195 8.071708 -23.878443 19.86718 10.223584 -15.570824 10.235924 -0.11029625 5.8907065 -15.353362 20.516405 26.683117 5.5546026 6.699165 -4.364278 19.973494 17.067009 -10.59051 0.04394277 5.359038 5.6871357 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367554 5.114836 -12.43861 5.012711 0.21614577 7.206651 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551533 -11.084051 -1.0843719 7.4346123 -3.4042692 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101135 10.698383 -3.1319087 -4.1172023 0.97272027 16.554815 16.061743 -3.8279226 -2.1670516 -13.540986 2.791122 -12.452092 0.3119548 1.3533102 -4.8303947 4.324677 -10.554864 4.408814 -1.2951689 8.643358 6.6898656 2.99246 8.53321 0.7398003 9.830165 2.3937426 1.5452788 2.6700692 2.8579865 1.4173591 -1.9017885 6.8841615 16.625664 6.6409173 -1.3276874 -2.8442116 0.7935835 -0.20725212 10.266161 2.808643 -2.8236964 -9.599147 -4.775314 -6.601723 10.438602 -3.0960484 0.46708816 6.4870367 -8.092991 -2.9375012 -1.3452017 -0.98474777 12.499078 -5.117874 -12.32497 -11.976738 3.8907154 5.6877527 5.947919 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162158 13.570318 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291195 -2.8568513 10.682803 3.3170168 1.9003752 -8.680938 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663002 10.4369545 0.106934145 -18.49084 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.318442 -5.244109 9.2020035 6.9119062 12.634853 -2.5598238 1.4023803 1.0362085 1.3544114 1.3557963 19.317888 18.253464 -1.7847241 -8.603496 9.173967 8.298862 0.6277057 -3.5611424 2.8585973 0.028369233 12.695849 -11.488305 -7.4234776 -4.991064 15.461267 4.7435985 6.320053 -7.491458 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625

Kansuiphorin B is a tetracyclic diterpenoid that is 6,7-epoxy-13-hydroxyingenol in which the hydroxy groups at positions 3, 13 and 20 are esterified by 2,3-dimethylbutyric acid, lauric acid and palmitic acid. Isolated from the roots of Euphorbia kansui, it exhibits anti-cancerous activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic terpene ketone, a fatty acid ester, a tetracyclic diterpenoid and a dodecanoate ester. It derives from a 2,3-dimethylbutyric acid, an ingenol, a dodecanoic acid and a hexadecanoic acid.

6.0405254 10.656306 1.7583855 -13.610137 -7.0575056 -12.903801 -7.804992 5.534723 -1.5832951 10.022483 13.895237 -16.428448 0.90895855 4.6961102 -0.962811 -7.032379 9.925401 4.262038 -27.56071 3.392163 -8.642971 -19.626 -5.9965577 -15.776842 -11.158749 8.868293 1.4219556 24.05818 -9.585758 -16.26853 3.836256 -11.304924 -5.714594 16.448578 21.008364 7.4392734 -9.697834 26.178152 -7.4624577 9.707575 -7.651807 -4.4607263 7.840962 -11.309393 -16.504864 -7.66635 -4.544666 5.6972623 -1.0349549 15.404355 19.336086 -1.4493071 11.960011 8.35844 11.007851 -1.4636014 -1.3770525 2.9949236 -1.8063326 -4.421539 2.9763823 -21.903349 -2.0182984 34.278236 2.7717447 -0.6080643 5.177705 5.5745654 7.386667 -4.410567 -7.153934 1.2806756 -19.055237 7.416435 -0.1888195 -2.1163182 -8.85217 18.803396 5.242557 13.550006 -13.294382 -1.0728672 0.70379907 19.310385 3.1151578 -7.0375414 9.003275 0.8058184 29.098587 -12.218228 4.5805545 9.601492 4.5213594 1.6436138 -3.196085 5.0035024 8.215349 5.682347 3.254159 6.2294297 11.386051 -3.2281058 -14.373395 0.3036668 -5.4440117 11.208107 0.29127288 -8.08796 -1.1282204 19.78025 -9.930193 9.410612 -11.120872 -5.3602247 10.836842 -4.090823 -0.9947756 6.354811 12.986818 18.818493 16.129635 6.587991 -12.893721 -1.9777035 11.679841 -33.29646 21.992554 17.266893 1.0914458 16.698202 20.135998 -7.672942 -17.182133 13.345348 22.918394 0.60440767 8.546717 7.8976936 28.895697 9.6379795 -13.877538 0.6165986 -6.414623 5.9267216 20.681248 -30.90008 -14.496154 18.711025 -16.238148 -0.5694436 0.96839005 -0.24813609 -21.199818 9.193125 -2.5321624 3.3034215 13.99392 20.217306 26.993753 -8.052954 -21.086483 5.8355784 -10.65577 -14.641394 3.2865763 1.6928513 24.421911 20.762142 -19.8913 6.500369 8.934809 23.167866 -1.3925289 5.744578 -10.393361 -5.5843854 21.527254 17.008396 -19.683212 -19.261934 -1.8453311 4.3105807 -15.963084 2.0393026 11.152732 5.034563 -13.363302 9.105665 10.255421 14.937176 9.12369 23.501318 -2.6044474 -4.157032 7.084787 -2.454054 11.697799 10.2234535 9.498344 7.810901 -9.766003 -1.3663768 6.8756447 17.200945 3.6334457 -8.7852745 9.33258 0.828181 6.614791 8.131244 -3.9350448 -4.06507 4.0456767 -20.553709 0.8437627 2.3159602 -11.343561 -0.95735 15.450683 -1.47034 -4.0104423 1.8203974 -11.12985 10.078141 -31.148748 -2.5625794 -8.788074 4.1889787 -7.282324 15.505506 6.5260434 8.756244 -6.111502 -11.319102 2.9566984 3.5800848 18.569899 -0.79290134 -12.599382 -7.0617905 -5.732685 -0.27060348 0.10682896 -1.4227706 1.4144514 -0.965257 1.657676 -1.6406059 -10.742032 0.82968307 10.722747 -0.7646026 -7.9838595 3.544769 3.319087 2.0374708 9.195912 -11.073556 -6.5840445 -1.8324699 -3.6160045 -8.422449 -4.79539 -7.3691297 6.6267743 -2.3377206 1.7761221 -9.871759 12.538763 -7.979422 -3.7936208 -12.299622 -0.44638565 12.600898 8.248091 13.021542 -5.93533 -1.1638596 8.473128 -8.353459 -19.701551 -4.001264 -8.00126 3.6001492 13.981306 1.5765581 -5.604751 -1.7927101 16.816193 12.094934 18.694807 0.8471878 25.140537 -0.38711193 -1.125267 -26.362999 10.537224 -3.4001148 8.351101 15.987064

Beta-D-GlcNAc-(1->4)-MDP-Lys(L18) is a glycopeptidolipid consisting of L-lysine, to the N-2 of which is attached an N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetylmuramoyl moiety connected to the amino terminus of the dipeptide L-alanyl-D-isoglutamine, and to the N-6 of which is attached a stearoyl group. It has a role as an epitope. It is a N-acetyl-beta-D-glycosaminyl glycopeptide, a glycopeptidolipid and a glucosamine oligosaccharide.

-3.534813 12.106353 5.524693 -18.768353 2.5009937 -30.548326 0.64550453 10.192351 0.8482596 8.102886 9.887233 -19.049107 -4.2990494 -7.3721867 -0.79772013 -12.644432 1.1752148 -5.590499 -34.942097 13.424124 -19.507872 -25.052942 -13.310734 -26.53897 -11.719017 12.064899 11.827313 17.677986 -9.389191 -19.7548 4.2506294 -13.031718 2.2196808 22.240788 22.676453 12.378749 -11.198946 28.41485 0.9197661 19.292648 -13.231593 -4.775528 -4.8953333 -2.8900454 -24.277485 -2.7966971 -3.9817495 13.309911 -5.560755 32.291656 20.348618 3.841228 15.997125 13.06831 25.6994 -9.215555 4.465972 10.296478 -2.0804427 -8.310895 2.4794757 -19.696022 11.977137 20.481953 -7.3389893 7.481768 11.438918 5.378168 3.8420897 -6.101512 0.9249151 8.54834 -25.389574 9.512726 -8.977758 -6.542166 -22.769238 11.303689 2.5909133 11.496407 -27.210035 -14.487682 -10.577899 16.323944 14.322387 -8.736306 9.186714 11.754574 26.268156 -6.84199 -1.0377264 8.982542 3.660871 12.930694 -2.807576 -3.3505502 11.662094 0.06672552 -0.25698867 7.3226495 17.34962 7.522664 -21.42552 -5.4780917 -1.8296773 3.3807993 -5.2659044 1.2596635 2.765919 23.103659 -19.622286 5.550917 -13.305479 0.90463424 15.137436 -12.296486 -1.6910367 16.209204 14.934672 23.852095 21.938923 5.7042 -20.211664 -5.6759186 15.065284 -37.98733 34.68009 28.707993 -9.7745 17.64546 23.855951 -0.9210985 -23.946766 29.968733 29.741177 -2.6451058 3.4173124 -1.589704 44.038486 10.784722 -13.697818 -3.5133944 5.355675 17.382874 39.21923 -35.090927 -12.894281 31.17744 -26.055235 1.658275 12.023183 2.1672273 -19.205973 11.782518 -4.9041333 5.4958363 30.335493 22.410343 40.837456 -9.143806 -38.454052 1.6045548 -19.113008 -15.804588 15.430059 -9.305056 40.338646 22.218473 -23.808908 7.3049483 7.585168 24.545427 8.595782 2.25223 -6.0992646 -7.609868 39.34099 29.786493 -28.591427 -31.094137 0.45878065 0.7429907 -18.085974 8.991848 14.491974 6.7433586 -4.4711637 -3.3474214 13.019293 15.751033 17.904734 24.027958 2.099226 -0.5124876 -3.140442 6.9279814 7.176653 12.7450075 10.092096 2.1846728 -13.9778385 -7.578921 10.627206 23.262102 2.4726467 -12.284838 7.3193355 6.394747 4.4000406 12.216152 -1.0586936 -4.846371 0.21296802 -14.327706 -0.7549807 11.804545 -19.710505 -2.626214 17.584553 -5.8027596 -3.8221664 11.917026 -14.381091 16.926275 -31.659195 -3.174107 -15.763326 8.87713 -12.059429 19.566687 -1.307362 6.1471047 -16.567606 -8.297707 2.876073 6.0054317 24.237806 -0.59661347 -18.006113 -1.4321179 2.3858728 0.41934592 3.2473752 -8.333862 12.654897 0.20310238 4.1715803 -10.7096815 -12.750748 8.224415 18.934774 4.6541157 -6.519716 11.253602 0.515849 4.083994 15.317447 -22.01228 -8.001052 -1.9730823 -1.4756287 -19.176456 -1.2229587 -6.3906603 10.208425 -1.9822259 9.634408 5.7451215 25.142881 -11.96687 -6.3908687 -4.446047 8.48745 9.6889105 21.128653 18.971458 -8.312683 -8.85792 10.966046 1.425801 -13.21396 -0.57078314 0.8184697 1.8206446 24.958332 -3.6556418 -2.6664507 -1.0630201 20.249481 4.904773 27.761354 -7.261752 26.582237 -6.3701243 4.230338 -31.265621 4.5127254 -2.6040132 17.802065 12.051734

N-acetylmethionine sulfone(1-) is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-methionine sulfone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetylmethionine sulfone.

-1.2606357 0.3232522 0.13457777 -3.2213712 -0.90344185 -5.879555 -0.038933307 2.467411 -0.52751136 1.7572916 3.7247586 -3.861712 -1.0385598 -0.71534425 0.1550653 -4.374022 -1.7410753 -1.4513701 -3.7761626 2.0645971 -5.4213066 -3.8540726 -3.0172927 -3.7188232 -1.0924685 0.3866714 2.714017 2.3868792 -3.2204068 -3.8506732 -1.3858593 -2.9320323 -0.28878325 4.1713834 1.7510663 2.9059668 -0.8664003 3.5078316 -0.06612472 3.4403977 -0.66171336 -0.3745345 0.78183347 1.0824177 -4.6401715 0.74566317 1.4156679 0.49131018 -2.2449198 4.491784 3.5130703 1.116148 2.4965215 3.469954 2.5221505 0.48385525 0.5316825 0.8648723 -1.6080415 -1.4677418 1.5359893 -0.695282 2.2016551 0.7077954 -4.5306873 2.7605312 2.7990072 0.6035013 1.5537828 0.17729366 2.058191 0.9720201 -3.9470787 -0.3922428 -3.4201124 -1.8359208 -4.1910896 1.0916245 1.8914979 3.9768393 -3.0482147 -3.2148 -2.3687475 2.8668778 1.9976766 -2.3672764 -1.5428987 3.153678 2.7165163 1.4883276 -0.856423 0.6837719 -1.7737483 2.924634 -1.5307258 1.0850214 3.5853517 -1.9348147 -2.1369529 1.5165019 -0.50005615 1.0215864 -3.8265636 -0.5734993 -1.3377537 -0.9035666 -2.2151947 -1.9125402 0.41181484 3.5334022 -6.03713 -0.70642066 -2.1857226 -0.30842632 1.755182 -1.0029616 1.9755247 2.588384 0.45256194 5.8923144 3.4323268 -0.15485075 -2.1208286 -2.6134658 2.3000648 -3.5011082 6.8733435 3.9734335 -0.35547626 2.1618595 5.275921 -0.16399491 -3.5269296 4.6220436 2.286712 -0.8996733 1.2426115 -1.3668902 6.894008 1.3238283 -2.1907246 -1.3694986 0.8858853 3.3013341 6.206051 -4.4490604 -1.6596315 3.6347537 -1.8726475 -0.7732539 1.0740645 -1.3049446 -1.25374 -0.2485944 0.8562889 -0.7851794 3.502234 0.6319661 4.2797327 -0.2785138 -5.1033435 0.654564 -3.1390705 -2.2001874 1.4652752 -4.1852937 3.915879 2.3715105 -4.8652935 0.8190613 1.9580716 3.5673084 1.4054155 0.8820636 -0.39193374 -1.4978702 6.6260996 6.424467 -3.6476421 -6.500605 2.9678855 2.1323667 -2.816873 2.3993497 1.6113249 2.1917489 -2.0404773 1.8492293 2.1413865 2.5707276 4.8028355 5.08616 1.8780183 -0.40352756 -1.4103527 -0.8072534 2.367901 1.837109 0.4145292 -0.8828382 -3.8202474 -3.487581 2.4841957 4.724946 -0.27923405 0.39545053 2.2303836 1.6610055 2.2452693 3.5893657 -1.98388 -0.2692475 -0.6949188 -0.43508813 2.3051643 1.5790173 -3.0021098 -1.2715687 -0.25687557 0.5068308 -0.8820738 1.7485905 -4.6723948 1.3715622 -3.7276044 -1.301752 -0.3498247 2.2789228 -1.7789005 3.1382031 -1.0521845 3.2507694 -3.443356 -0.9813782 2.013025 0.9374469 2.7652466 -0.24203028 -2.472354 0.2571258 2.6621623 0.28317052 -1.0727849 -1.6181179 0.26620013 -0.9823965 2.7717845 -0.2883789 -3.3381119 0.50793165 2.822441 2.4797294 1.7353972 2.3259187 -3.4171152 -0.68073666 3.0806057 -2.3590136 1.2559714 -1.4790883 2.0072155 -3.280664 0.49789822 0.4628679 0.2731185 -0.11442818 1.00793 2.9271183 3.6098857 -0.89666873 -0.45744944 -1.1166092 2.4645593 5.511316 4.983379 -0.89170593 0.34447038 0.09096057 0.54006076 -1.1106402 -4.529322 0.05957204 -1.1010991 1.5220516 5.7985067 -2.0887413 1.6244113 0.5296299 4.104271 0.6607284 8.218102 -1.311656 3.986297 -2.8168027 -1.3113943 -4.1991177 -1.3938215 0.6124184 4.6506076 1.3716205

(11S)-11-hydroperoxylinoleate is conjugate base of (11S)-11-hydroperoxylinoleic acid arising from deprotonation of the carboxylic acid function. It is a hydroperoxy polyunsaturated fatty acid anion and an octadecanoid anion. It is a conjugate base of an (11S)-11-hydroperoxylinoleic acid. It is an enantiomer of an (11R)-11-hydroperoxylinoleate.

3.2988536 5.767456 1.7495198 -6.2320895 -1.2401806 -6.3805447 -3.2637084 3.8753831 -5.6369214 5.0401006 7.001552 -6.0700207 2.5291831 0.740529 0.26845792 -4.0539517 1.50335 4.7470694 -9.413627 1.7117958 -4.636775 -3.5204914 -0.95831126 -10.488609 -3.5483248 7.016863 2.549204 11.033941 -5.5100985 -5.5955725 -1.4841988 -5.716039 -1.4210207 5.8370786 8.75784 5.999514 -2.150842 9.732717 -2.2864757 6.9208255 -0.91796535 -7.7136784 0.17962886 -1.2982106 -8.432419 1.6053039 -1.442749 1.2018816 -2.151439 3.6179423 6.6917315 3.3724227 6.040991 5.37959 3.1346264 -4.932614 0.31356603 -0.5636764 0.83535683 -3.9393356 -0.24727738 -8.583928 -0.9941947 9.629949 4.0966277 -0.6145805 0.8542977 -0.33487007 4.7298226 -6.283125 3.1836464 0.42696244 -5.4443045 2.9087968 -2.4591105 1.2141293 -4.0729012 5.727901 1.6463569 1.9728241 -4.837286 -2.2802994 1.113516 6.9674134 1.3996468 -0.99676245 -0.638066 2.1894162 8.355397 -5.323443 1.7334967 4.4440393 5.6135483 -1.359989 -0.95152366 -0.01874438 0.5840993 0.11822202 2.87658 3.4971478 4.6470156 1.6627774 -4.7512827 -2.1655443 -6.8827324 4.880767 -0.8906888 -0.08489536 4.0218263 7.6957083 -6.163873 2.167564 -9.708979 -2.5895758 0.16127683 0.857844 -3.5406013 3.0914147 5.029145 8.644884 12.208621 1.4928656 -1.7757175 0.12611772 5.132703 -15.30648 7.1683636 10.288126 -2.4030604 5.851449 9.414692 -6.549276 -3.1784282 1.7642441 5.811517 -3.661664 3.1056447 1.5839081 11.8555975 1.1784499 -4.449441 1.2605141 2.3153582 5.5603 8.749521 -13.089075 -3.7723086 7.851701 -6.148009 0.26470223 0.4723881 -1.0503718 -8.01317 1.7904607 -3.1230235 2.4943376 2.5263593 8.620647 12.425864 -1.472642 -9.747482 5.1055164 -2.2962766 -6.432157 6.211131 -0.330529 3.509845 7.7278533 -4.232787 5.970803 1.820488 8.140266 -1.7621086 1.942856 -2.1553316 0.5938281 11.868631 4.317685 -7.382465 -8.924126 2.0560045 1.8618306 -5.888665 0.6411685 6.200878 3.4595993 -4.210948 -0.51723677 4.606511 7.6744123 3.5677605 11.660494 -0.43252888 -1.8951619 -0.28828156 4.040328 4.3766484 4.8317943 5.013028 0.39188117 -4.0199847 0.50250155 3.1183658 2.1052933 2.9484315 -4.974083 0.7906604 -2.0933666 2.3464637 -0.6832726 -3.5141625 0.63795054 4.2319365 -8.930139 2.2395945 -2.9145148 -3.7362034 -4.4795547 6.403267 -2.9400837 -2.3329487 6.1108546 -3.977536 4.9182944 -14.940301 2.0428805 -5.180134 0.97977275 -5.345734 5.4591484 2.395625 1.8793972 -2.5485573 -4.560544 2.7599425 -1.1333023 9.765821 -2.8646674 -5.6966434 -3.2237482 -1.2057303 -1.8457718 1.7653545 -3.1237848 2.3316238 3.2497516 -0.14023034 -1.2224756 -4.1360254 7.206509 7.1072674 0.76794255 -1.780041 2.479543 2.7728946 -3.4668667 7.9787135 -3.7046804 -6.3936105 -3.859084 3.6859906 -5.153182 -1.6224478 -3.5398202 3.8255775 2.16526 4.08266 -4.0958905 6.831703 -3.3327234 -4.9202366 -2.1069627 2.0946932 3.654695 0.4057213 10.172401 -0.26780677 -0.79928505 4.648811 -4.754817 -5.8486147 2.4778192 -3.3762324 -1.0746837 8.178303 4.5944552 0.3775794 -2.2678933 6.8765526 5.2422833 7.061383 2.6695395 5.1268363 -1.4005871 1.9102193 -3.7978246 2.9834857 0.95150197 3.740352 2.7455685

(10aS)-10,10a-dihydrophenazine-1-carboxylic acid is a member of the class of phenazines that is (10aS)-10,10a-dihydrophenazine substituted at position 1 by a carboxy group It is a member of phenazines and an aromatic amino acid. It is a conjugate acid of a (10aS)-10,10a-dihydrophenazine-1-carboxylate.

-0.9421422 6.243318 -3.9853876 0.4482709 -0.9589234 -6.2665873 -7.5810533 0.36331764 -1.6623143 3.880836 0.8078064 -4.0258584 1.2858659 5.2998075 4.1307344 -0.35006157 1.8543404 1.5824093 -5.3324423 4.2507644 -3.1892467 -3.3542807 -1.209519 -3.9732292 -0.7872668 0.82154703 -1.5947247 3.3212755 -1.2756443 -4.5238357 -1.8925364 -1.5826908 2.830072 4.5315285 0.84809273 3.875073 0.6218677 2.295577 -0.5491498 1.1204736 -1.9021416 2.4741433 3.2431846 -2.921633 -0.7606504 -2.687506 3.5409157 -1.8395578 -2.6126482 2.173154 5.728672 -2.7186754 4.0798554 2.0708978 0.2615775 -0.074589215 -1.402167 -3.1711497 -3.0295599 0.09439777 2.237765 -2.3393092 -2.4339592 2.845932 -2.153963 -0.2041743 -0.51891434 4.886866 -2.4719296 0.08507232 0.82940793 3.370294 -4.0646043 -2.2611265 0.060636256 -3.0787244 -3.340037 4.2384195 4.9768295 6.837084 3.7623556 -3.595591 2.7062173 3.2869878 -0.6742108 -1.9668932 1.5676501 -1.0963147 3.8853676 -2.2794113 -1.1016288 -2.4000595 1.1823572 0.9109996 -0.5984394 2.8305593 -0.6037555 -1.2126966 -5.8501124 -2.303109 -2.4452221 -4.6531243 -5.260327 -1.9091581 6.0078974 -0.91044325 1.7475798 -3.9740384 -0.72488976 1.991714 -0.6717145 -3.2994547 -4.3806887 -1.7939245 5.834862 -1.5386655 4.081389 -0.12081515 1.658622 3.614597 2.7288637 -2.3240845 -5.8765626 -2.2380078 6.2694416 -4.916068 5.8469634 1.7601979 -0.21172155 2.6773484 4.4697394 0.45933357 -5.293864 0.9714538 6.6238904 3.796227 0.12845787 -2.6598601 2.5254192 5.468497 -0.9483961 -1.3466926 -0.5207423 2.3479831 6.919266 -3.2463505 -1.7848418 1.805729 -3.4119632 2.2295752 5.818563 -4.0105686 -10.541071 0.101587705 -1.5595021 -0.928784 5.736806 0.80428416 1.0216972 -5.091218 -1.0188403 0.058961943 -3.9157572 -0.52546036 3.986858 -2.8580117 7.1285915 2.893019 -4.4262643 -3.1701012 -1.3251432 -1.5168362 5.5309634 -0.99890864 4.0923243 -1.9835933 2.6715536 2.1155682 -1.2178842 3.5491343 4.0642314 -0.98793596 -4.2771697 -4.452462 3.9281242 -3.4693122 -7.6895213 4.344845 0.21638665 -0.09120812 6.9589543 -0.04068348 -0.37490863 -0.85190356 -4.5264754 -0.28511053 4.906974 -0.8420646 0.26750427 -0.90986496 -0.7894744 -7.968625 1.2657386 4.371154 -0.12352764 1.6183211 3.1417851 -4.0258904 4.6474433 3.3850272 0.3372633 7.8645406 2.6341338 0.10329974 5.5782795 0.22522825 -2.4930787 1.5060068 0.2126754 -4.206662 3.2789445 -8.3720665 -3.8111606 -1.337101 -6.6437187 -2.6633096 4.0781283 -1.9763645 2.104475 -3.8303127 2.551983 7.907783 2.4958055 -3.8143706 0.26292187 0.54505473 1.064305 -0.10453634 0.8900163 -2.0621457 0.11340949 -3.3564281 -4.0012703 1.9785265 -2.8735693 -5.737524 2.183121 0.45936638 -2.545125 -0.97792625 4.335991 4.4247484 0.054661885 0.30199754 -0.6853366 1.9026847 4.267004 -3.6833313 0.6838908 -4.5831685 -1.8132259 -2.9052308 -6.3331923 1.5383893 -6.4834547 -1.7642982 0.26893115 -0.43206725 -0.30775404 3.1050696 0.87284434 1.1506709 0.57122695 6.184191 5.268508 -4.3043766 3.6599038 4.275174 -0.8432477 -2.3634439 -4.377847 -4.190173 -0.8063473 4.86957 3.6711993 -4.006972 0.81050545 1.0862085 2.252721 -1.8107922 0.13470656 -0.16587985 5.7479463 -1.4107399 1.0252191 -3.4026625 4.3050203 -0.98129314 0.6176011 4.258751

Cinnamoyl-CoA(4-) is an acyl-CoA(4-) that is the tetraanion of cinnamoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a cinnamoyl-CoA.

8.026679 21.881401 6.1393337 -8.584758 6.607986 -26.654877 -8.004385 16.171946 2.8225145 14.158923 20.681168 -13.663817 -0.084368885 9.459089 7.934299 -11.738583 5.9019995 -0.990331 -31.919546 14.0361 -22.15173 -17.171791 -18.015291 -17.299238 -16.957947 5.686333 5.1342745 18.976274 -8.436076 -16.536583 -2.4632146 -2.3896368 2.9359136 14.681265 18.908241 8.939932 7.380924 17.002218 0.57970405 4.429181 -14.180646 1.410647 -2.5877516 -9.237563 -16.044943 0.6306664 11.037313 -2.5455332 -4.9751716 5.619842 24.650991 -1.2702732 12.342347 9.63844 15.836408 -5.6152124 1.0556966 -3.1416001 -10.400231 -10.929936 5.7268147 -8.586354 8.358748 11.606795 -3.540063 1.3861935 6.520068 1.2788496 4.8740363 0.8300804 0.9579514 8.752946 -20.337543 6.696912 -3.189459 1.3263344 -20.764135 9.091003 7.6649685 9.145203 -6.2825074 -11.589299 -0.9911347 6.431929 0.6984105 -3.3031259 11.090743 6.066015 16.296999 -8.218202 -4.430362 -4.4964795 6.02309 3.6547132 -8.191319 -0.2995061 14.365397 -2.4250636 0.80500495 2.9369009 8.418722 6.9874296 -10.721439 -1.9915924 -1.1649534 -2.6742957 1.5598714 -5.2880416 8.609104 19.556057 -17.671234 -7.599439 -13.225338 -4.495045 17.697271 -1.1379864 -1.731147 1.408091 13.312053 13.692343 18.697367 -4.778899 -24.096355 -1.1491412 15.04606 -24.668201 28.090498 16.486942 -1.8348238 19.134604 12.661531 0.019571863 -19.461023 17.604786 24.419891 3.6307883 6.3832808 -4.7786717 23.599123 17.123558 0.5657937 -5.0207644 4.3722076 16.891632 28.897388 -23.427626 -4.473424 25.205128 -22.138494 2.4132497 17.865555 -1.191599 -25.219044 1.9573097 -4.881309 3.9938772 15.758732 17.826494 21.181093 -13.844073 -12.310275 2.622597 -19.483892 -10.899296 11.519981 -12.085364 28.767128 12.605001 -18.617311 -3.3476582 5.8338175 11.274827 12.686657 -6.8785434 2.8623695 -8.4243 23.332327 7.803541 -0.29977354 -4.731309 5.137586 -1.267622 -9.429134 -4.2881036 11.238875 0.23582762 -6.327732 -2.54656 0.77331376 -1.8868566 16.937687 10.193201 2.8990119 -3.885872 -8.662566 4.264225 5.8709707 -4.69324 -3.1462855 -1.5693791 -7.5805492 -13.935197 11.147479 17.890356 2.5192583 4.3191323 3.816149 -4.7912407 16.263645 13.2705555 2.0138566 6.0638394 1.2665119 4.6097775 1.522497 10.486375 -4.3701897 7.295016 11.343382 -1.0714967 -0.739591 -10.904421 -11.785957 5.1668143 -16.46938 -9.40311 -0.9365706 -0.9558161 2.2084007 -3.3794868 -0.8575618 17.219852 -3.482592 -6.8213735 0.013217509 0.2584064 14.646599 -5.7297306 -1.6627519 -5.419623 7.219914 -1.6593298 -2.548122 -7.284522 11.744813 -1.336388 2.8882184 -5.671603 -5.0044756 0.17015229 13.239127 10.557185 7.450885 -1.2799046 -4.3855534 8.067809 6.5178075 -19.468254 -3.9584763 -6.5955157 -1.6002682 -8.832669 -5.802968 -2.5197752 3.4388456 -4.1233478 5.574388 5.139779 9.228549 -4.32912 0.9014058 5.259858 15.152148 2.2972822 23.852112 2.6606755 1.6531589 -9.207261 0.03725399 3.7005484 -0.012212813 -8.85032 -10.923423 3.8711529 13.270757 -9.203915 2.1056662 -7.8553224 8.131106 -4.4759307 15.822102 1.5763638 14.8424015 -6.453562 4.7144814 -16.528765 -3.3185701 9.631286 5.8857512 8.83264

D-selenocysteinate(1-) is a selenocysteinate(1-). It is a conjugate base of a D-selenocysteine. It is a conjugate acid of a D-selenocysteinate(2-). It is an enantiomer of a L-selenocysteinate(1-).

0.33333665 1.1260097 0.21072358 -1.6250172 -1.1087637 -3.1952348 -0.40544915 1.2196163 -1.2915205 0.9794211 1.9572761 -3.264762 0.33164093 -1.1412278 -1.7011642 -1.6064634 -1.9238532 -0.13323095 -2.599405 1.3804973 -3.428218 -2.296672 -2.148153 -2.2201152 -0.91875154 2.0127847 0.07926126 0.15142307 -0.98672134 -2.3025055 -0.58558863 -1.939863 0.92969215 1.1995763 1.5788925 0.36032876 -0.78485006 1.3537443 0.6186855 3.868755 -1.505007 -1.3916519 -0.7486457 0.31742075 -2.026096 1.4236274 -0.15194137 0.087225825 -2.4173844 0.36742803 2.502246 0.33756584 -0.058394693 1.2874677 1.3967335 0.37920514 1.1051502 -0.48552507 -1.1904123 -0.5902548 -0.548598 -1.3634001 1.794744 1.5631334 -1.531613 1.5823165 1.0251449 1.1697484 -0.53964895 0.41545403 1.0076329 2.246667 -2.6977537 -1.2719907 -2.2936847 -0.22067907 -0.6412888 -0.81996346 -0.41046977 2.2492933 -1.8716139 -1.8042008 -0.83747303 1.039433 0.9785096 -1.4598652 0.23163533 2.698914 0.060710043 1.1923033 -0.83191544 0.13654017 -1.1586426 0.9610367 -1.6012375 1.3073066 0.5630739 -0.848353 -1.5944235 0.3649087 2.195307 0.40663117 -1.128515 -1.0863898 -0.913897 -1.8818545 0.6270626 0.13231319 -0.45395988 0.57601523 -0.26194042 -1.2809607 -1.5903611 0.4367578 1.3686829 -0.21698044 1.9629537 -0.39886117 1.7647119 1.1605921 1.223582 -1.1036578 -2.6304595 -0.6026106 -0.02241148 -0.87863433 2.380769 2.7235732 0.44004714 -0.91305614 2.9413347 -0.014820542 -1.1777754 0.85441625 1.8049972 -0.08112572 0.056785468 -0.35296994 3.5678687 -1.1718612 -0.17145443 -0.056669462 1.297585 2.344195 3.114658 -2.306887 -0.37185013 2.0602953 -0.5807454 0.578732 0.39159074 0.43490666 -2.2682052 -0.66611314 0.21298347 1.0390631 2.7759676 1.23771 0.52598757 0.02047278 -1.4831465 0.60875076 -0.41611993 -2.0508385 0.61573255 -3.4365768 2.9122894 0.96511173 -0.4993449 0.45468867 -1.146417 0.8213685 0.5538237 -0.48312134 0.45603132 -0.8511355 3.7139366 1.2658697 -1.2390555 -3.9125 2.4433887 -0.57051444 -1.8184708 -0.6428062 1.9218584 0.1427128 -1.6106594 -0.17727712 1.8779093 1.2491237 3.15522 3.18388 0.6492504 -1.3869035 -2.2877383 1.3039885 0.5921817 0.57450974 0.37994298 -1.6959952 -2.5672634 -0.79952776 1.2644081 0.8670612 0.22481126 -0.6705382 1.5406476 0.3913973 1.6027036 1.2171016 0.15808457 0.32756722 -0.12095569 0.8773801 1.4789158 0.8338789 -2.0669096 0.09348844 1.4487361 0.5361542 0.011945978 0.303232 -1.2934377 0.9224548 -4.1579146 -0.37419882 -1.3030192 -0.8877273 -2.5383072 1.4982588 -0.57745147 2.5533278 -1.8983411 -1.2663985 1.6629467 0.07567069 1.6567265 -0.6728815 0.6008268 -0.06651655 1.7877122 -0.3077553 -0.3570559 -0.39282578 0.63398117 -1.5911298 -0.63633907 0.5597556 -1.3003432 0.8422148 2.1458757 1.6806134 -0.38482895 2.0973058 -1.1377745 0.7798707 2.0073009 -3.1502986 1.3417642 0.038992606 0.3516067 -1.69028 0.50960666 -0.3537888 1.1191801 0.4174582 1.8227153 1.1214266 2.645113 -0.9524352 -1.3399086 1.061927 1.9156002 2.009604 2.5587053 -0.5203572 1.3519477 -0.05956219 -1.653193 -1.2144437 -1.1471267 -1.4963797 -2.0057504 -0.3341492 2.8396716 -0.9634099 0.2692287 0.64863074 1.040277 -0.66758233 4.7284703 -0.1663624 1.1443152 -1.99944 -0.776003 -1.8312607 -0.7518548 0.99811906 2.6931844 0.5581933

5,20-diHEPE is an icosanoid that is (6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid substituted at positions 5 and 20 by hydroxy groups. It is an icosanoid, an omega-hydroxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid, a homoallylic alcohol and a secondary allylic alcohol. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 5,20-diHEPE(1-).

3.9613168 9.770476 1.3631012 -6.6532583 -2.5885122 -6.7516108 -6.3386307 2.06819 -9.984378 7.7759852 11.884639 -7.1073995 3.9651713 3.2479258 2.5292404 -4.2485275 6.3800936 5.1025033 -13.217008 4.5242033 -1.5370324 -3.3319633 -0.98971254 -9.563076 -6.2342157 5.0795593 4.457509 12.018883 -5.501297 -6.7538805 -0.5723434 -4.743921 -3.9100947 4.976307 14.702574 8.303277 0.2139845 8.025216 -0.57744825 5.113461 1.8831221 -8.03458 -1.3694646 -0.28716832 -8.663633 4.5581427 -0.28401622 2.217326 -3.394279 3.976845 7.5771523 6.2293396 6.5058794 5.814814 1.3374772 -4.9028077 -2.2132666 1.9822946 1.6900748 -5.408456 0.7874476 -9.203642 -0.088339 10.926881 1.6819613 0.993211 3.0260823 -0.21634434 4.411803 -10.525855 6.3588367 -0.8495956 -4.9383903 1.2649381 -1.9905266 2.9113605 -4.609095 9.117291 4.335264 3.560884 -4.3870997 0.3577372 2.684744 10.69243 2.2418122 -1.9298298 -2.856846 -0.44548753 10.729411 -7.2721252 2.2004104 2.0353255 8.210257 -2.5771208 -1.9433577 0.05817735 -1.8892651 0.3902653 -0.7221695 3.410892 4.5023203 0.8776874 -6.73814 -2.9000742 -6.254483 6.0882854 -2.7516232 3.081164 4.797782 6.285868 -5.573389 -0.019347697 -11.267635 -5.834132 -0.9990715 0.61453056 -8.5966015 8.605397 5.64092 10.583273 13.3910885 0.7765539 3.3012245 1.8352034 8.684435 -17.413055 9.640381 13.020059 -7.06897 8.997266 9.459106 -6.2973614 -4.624508 2.073938 8.823735 -5.5911207 2.4613447 -0.45075998 13.216937 4.1433945 -2.934754 0.7390101 4.356773 5.6619606 9.110858 -15.383977 -4.8419433 9.352021 -7.5290427 -0.9188375 -0.7633661 -3.0805967 -10.46508 3.2670407 -0.99296045 0.7258448 0.19938439 9.107605 14.47051 -2.7012432 -11.292538 6.8061304 -0.029110655 -4.9338846 9.251822 0.85088176 4.112022 9.863101 -2.8282492 5.37187 -0.96089643 8.156346 -0.19787593 2.9890876 -1.58245 3.1599813 12.587836 3.7268448 -6.7104154 -5.2869096 1.1077157 1.3416687 -7.321669 -0.21501188 7.1357555 3.1583455 -4.2550097 -2.4375389 4.181292 6.5169616 3.6766655 11.018168 1.5687859 -2.4997802 3.6137812 7.381298 7.737774 3.4877672 6.5128355 2.271564 0.8226398 2.4578774 2.0679455 0.19473857 3.9190388 -5.0635095 0.9697588 -6.055883 4.5084496 -2.6138842 -1.7717977 3.9299574 6.872278 -9.28659 4.667082 -4.6174207 1.1030126 -7.1920576 6.5717897 -4.9095645 -3.7598906 9.82011 -5.7695603 4.600359 -15.331363 4.6989965 -8.780942 0.2352637 -3.7378407 5.8053846 5.0123525 1.8344285 -0.040339395 -4.492908 3.0545468 -1.7908058 8.272753 -3.35665 -8.6498375 -8.100193 -3.5781295 -1.9603273 1.029875 -3.6456046 1.1335561 5.3881173 -3.910539 0.0518602 -4.8636904 11.309145 9.678499 2.2258813 -0.5749255 2.847135 4.075742 -6.825329 10.720251 -2.4212806 -9.580298 -5.3976793 4.9012475 -6.1462045 -3.942218 -3.6545408 2.0302052 3.3748186 10.111684 -3.322172 8.528498 -2.937031 -4.875901 -1.2290423 -0.20931315 2.1780958 0.016636312 13.531773 -0.55994546 2.324153 6.7031493 -4.808442 -8.297426 7.2399507 -3.2000015 2.4456074 7.996375 6.2257137 0.4548307 -3.6297884 8.182064 7.8762727 4.679689 1.2057685 5.2486043 -1.6014737 2.8169563 -1.752267 1.6644146 1.5286195 2.7733529 2.0061915

6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate is a myo-inositol cyclic phosphate that is 1D-myo-inositol 1,2-cyclic phosphate having an alpha-D-glucosaminyl residue attached at the 6-position. It has a role as an epitope. It is a monosaccharide derivative, a myo-inositol cyclic phosphate and a D-glucosaminide. It is a tautomer of a 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate zwitterion.

-0.9917593 9.587609 -0.104417354 2.1640844 0.66711617 -17.595407 -2.4049194 -1.703134 10.49748 3.2470174 0.61457366 -5.910089 -9.789467 10.544463 3.8809595 -3.1027446 4.5986996 -5.7012353 -22.643005 9.633759 -4.8923144 -12.862658 -13.687655 -3.3292468 -9.31372 5.330462 0.28657985 3.6622348 3.5532553 -4.8582225 3.1312368 -2.627237 4.6257534 10.112323 18.370747 -2.5902703 -3.9965658 7.99801 1.5648332 -3.1437442 -11.540233 1.3689905 -0.6701727 2.391171 -5.0960374 0.22832999 0.9402272 4.3879704 -3.5443177 16.010748 8.592988 -4.020508 8.416252 2.1734054 12.519045 1.1618335 -5.0807095 7.9187946 -5.29847 -1.2156868 4.974737 -7.3638034 0.5162607 8.623822 -6.0875854 -1.1906387 3.8321595 7.298162 -2.7761974 -7.888015 2.0254982 3.7208724 -6.513177 1.9315411 1.7917364 -3.5138872 -12.347156 8.474005 0.15326357 1.2506093 -7.4232554 -8.027693 -2.5677283 3.6790583 0.619484 -2.4130135 9.140072 0.81331825 5.140326 -2.8697796 0.26206586 -2.0647104 -0.42668283 0.67518914 -4.665806 -4.8069005 7.989066 0.65959764 0.20030795 -3.7801461 10.459752 0.9220597 -14.077932 -0.20986018 11.247191 4.101202 2.1778307 4.8621583 1.886513 1.1600288 -5.3201976 5.1864357 5.930664 -2.6800947 15.226506 -9.744123 -4.3029957 2.757552 12.405353 8.05319 7.9948015 2.629527 -12.920329 -3.8062346 5.2703824 -16.134987 14.272623 5.6595364 -11.462824 6.7288756 -2.1703565 5.149313 -9.51874 11.279298 22.169418 2.7009194 8.2053385 -2.6565359 12.50171 12.102469 -2.2386177 -1.1137148 7.0724516 4.554483 16.406143 -0.18083555 -7.0124083 14.91758 -12.40404 0.016911909 8.578901 4.250373 -8.149082 1.9100428 1.1124729 4.289948 16.740969 7.286139 12.520311 -4.7608194 -14.183594 0.77987576 -6.927483 1.0400255 5.695141 -3.5759296 24.582249 5.8819084 -9.589883 -2.1612625 5.3885026 7.630828 7.312212 -3.5748625 -2.9778976 1.816551 9.838188 8.315415 -0.84914035 1.8290389 -12.024714 1.5882397 -9.22205 -0.98029846 0.4359187 -3.29835 5.7391834 -9.684974 6.269233 -3.1391878 5.8285522 3.1538925 -0.17019358 6.448948 -1.5814936 7.7089133 1.3376169 0.11182517 3.0577917 1.278366 2.0974665 -0.5403126 4.274076 11.76739 6.853623 -1.9862406 -0.6246632 -0.16544774 1.5000328 6.559443 2.8500736 -1.6226954 -6.5851717 -3.7102726 -4.747962 7.469292 -0.325228 2.5755072 4.4028234 -7.0628247 -2.2189171 -7.244392 0.320916 8.445931 -1.9176812 -10.28067 -9.798015 -2.4576316 3.2970347 2.9453895 0.66230696 0.90557843 3.04808 7.3005023 -1.9085147 -0.11954263 8.377518 0.43233222 -10.1292 -4.2509627 -2.3543127 -6.7337236 -5.6482396 -0.19892131 6.6689615 0.4630077 2.5754158 -6.077134 -3.2995827 -4.1926084 6.8546457 2.2922196 -4.6462502 9.4489155 8.529134 9.14684 1.4525723 -14.3377 -7.306193 2.7146618 -7.3994527 -3.882195 1.7887667 0.09072621 0.9730333 -4.62034 6.825475 3.7426229 9.711462 -0.2123016 0.72526085 0.6921001 1.7548953 0.64142746 14.597433 12.143441 2.379914 -4.1497 3.1077108 5.8776436 1.7572833 -5.4440327 0.7913964 0.5769996 8.146603 -8.627125 -9.032766 -5.815684 8.736422 2.8093913 3.092616 -6.122906 15.728736 -1.3523428 3.7887018 -12.502767 -0.15375674 -5.5095525 7.4992714 1.857369

D-glucosaminic acid 6-phosphate(2-) is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups and protonation of the amino group from D-glucosaminate 6-phosphate. It is a conjugate base of a D-glucosaminic acid 6-phosphate.

1.9373015 7.717293 3.2266583 -3.682971 -2.9705637 -9.911768 -2.9042408 3.782542 -0.58639413 2.335656 7.2983623 -5.693742 -2.3459911 1.2211051 -1.1394383 -2.2492168 -3.2879796 -0.29428592 -8.3301 3.125971 -9.354517 -6.9814224 -4.9024377 -4.64617 -4.488067 4.206388 1.4790919 2.8771226 -2.3379953 -6.7158227 -0.69493157 -5.5989914 -1.5519911 4.033374 6.045596 3.3880012 -0.51177305 4.493312 -2.6352932 3.8514657 -5.51981 -2.6311543 -2.1257396 -2.673462 -3.6584094 3.464732 2.1087291 1.5707614 -3.664797 2.4142423 8.993214 0.0033488125 3.8114433 2.8277473 5.403462 -0.91530347 2.8321588 0.8962311 -4.526236 -2.0148797 1.5806627 -4.8816013 3.7575276 4.2464175 -0.538807 0.9634005 4.095696 -0.7448435 0.60039544 -0.6125653 1.5758638 5.11937 -5.1273093 -0.4443522 -4.090615 0.33257967 -5.4676228 0.37070116 0.49123937 3.9145155 -2.5810425 -5.3636193 -0.6020303 0.6538862 1.1359394 -4.5416656 5.160813 5.6311445 4.146689 2.2609832 -1.4321529 -2.1825955 -0.12428337 -0.46363634 -2.2329 4.9985485 3.3759148 0.30454934 -1.137513 0.42522055 5.1572084 1.6548148 -4.1113367 -4.0782757 -2.0146694 -4.7384725 -2.0463579 1.2607383 1.1169611 1.8149092 -3.109797 -5.2882514 -3.3367686 0.81892085 6.3950725 0.20018098 -1.8601409 -0.77028567 4.793037 2.1790125 5.876163 0.5225052 -9.170587 -0.028988734 1.897356 -4.3740973 6.496685 8.725547 -1.0993512 1.6663417 3.9891047 2.3181427 -5.024978 2.7453704 5.892635 -0.6009726 2.2491043 -1.786406 8.847987 -0.4985635 -0.989541 -1.7067691 0.16977966 5.227469 7.6888537 -6.430167 1.905826 5.5126657 -1.2274776 0.9752549 1.8668002 2.0555577 -8.742477 -1.5683496 2.8393528 2.1918359 5.370352 5.097768 4.783864 -0.8653992 -4.398736 2.2549922 -2.7777622 -4.2943597 2.47335 -3.612281 6.581987 -0.24909143 -4.808406 3.4112132 1.3270414 6.708305 2.1405456 -3.3235545 -2.0517852 -0.8669271 8.564555 5.791258 1.2582834 -7.504249 -0.34559333 0.7187523 -5.099249 0.71146584 1.016172 -1.4249682 0.05749567 0.15714109 4.4857464 3.5328572 3.1722925 7.8641853 0.9682924 -1.270352 -2.9120789 1.7387233 2.18094 1.3149679 -2.076182 -1.8009741 -4.934143 1.2221715 3.994895 3.7750866 3.377943 0.9221062 0.115455925 1.0956434 4.1622586 2.9058287 2.4736156 -2.362799 -1.3818496 1.6893935 -1.5563349 1.7352581 -2.2997088 1.4104358 6.044425 -0.40644282 -1.543196 -0.107609324 -0.78168064 2.599496 -5.886029 -3.073279 -1.6733935 0.50489897 -4.715803 3.6480136 -0.93927336 4.919158 -1.9895374 0.18763177 4.345978 -4.7027607 4.3168125 -1.9327627 -1.6861846 -1.2493204 2.4761956 0.24285083 0.5492319 -3.5045276 7.1489687 -0.04331228 -3.1632574 1.295403 -1.058258 2.4039981 4.3572736 2.072541 1.0225857 4.1172705 -0.20424157 0.11594738 1.7888072 -5.108985 0.27577853 1.5647309 3.4878967 -1.4576275 1.4189644 -1.8665437 2.0258312 1.0093703 1.7336818 -0.016601037 5.8621783 -3.5464962 1.2112966 1.0480947 0.2389234 -0.72533685 8.325658 4.662365 1.388482 -5.4354954 -0.8143864 0.7250732 1.6971833 -1.9211766 -3.5128543 0.6383353 7.973128 -1.891656 -1.5043372 0.019470528 3.7474644 1.1976427 6.6618423 0.7804105 5.195369 -7.544178 -0.60693866 -4.751085 -5.120879 2.1601985 4.971488 3.1143513

Glabranin is a dihydroxyflavanone that is pinocembrin substituted by a prenyl group at position 8. It has a role as a plant metabolite. It is a dihydroxyflavanone and a (2S)-flavan-4-one. It derives from a pinocembrin.

-0.23987657 5.330322 -3.773718 -3.3942254 -1.8093524 -7.805551 -5.506366 1.9136188 -2.1350386 3.442396 6.7683277 -5.4865394 2.0448399 10.359676 5.7378345 -1.515177 6.4563723 0.122261554 -11.241413 2.158659 -2.1339693 -5.607154 -1.7666392 -6.3840632 -0.28709602 -1.8101592 1.3647833 11.15363 -1.9600508 -2.1791937 -1.0783504 -1.2111343 4.0497136 2.8895035 2.614157 3.4538522 2.9445164 1.7747808 -0.24363057 -3.556328 -0.3480692 1.8054947 1.7161291 -7.141098 -0.75383544 -3.6226804 7.316065 -4.6520953 1.2341853 5.653885 6.7912626 -1.1501367 4.995215 5.107169 -0.7757821 2.2674005 -6.6180763 -4.5571027 -4.338519 -2.0829756 0.56473565 -1.7852086 -2.3580842 4.8906646 -2.0500429 -0.07603133 1.6614653 2.3893392 0.003477009 3.7881777 3.1996024 1.3526591 -3.3615465 0.4334954 -0.14357564 -3.6504626 -7.140124 8.864249 7.471707 4.571607 0.5810721 -3.4522731 -0.13156685 0.4155711 -0.15786648 -2.4680638 -0.016381651 -5.959109 8.370808 -2.5573187 -1.0451554 -5.409986 1.2762257 0.7013249 0.1551796 2.744348 1.4572711 1.1351479 -4.2965775 -1.5890026 0.59182143 -8.325409 -8.594091 -2.813338 4.5960727 3.1970062 -1.0099422 -3.6416543 2.8600113 -1.6634227 -2.9945152 -2.7752502 -4.8439565 -2.5898893 6.1418357 -6.345497 1.0688109 -0.9521388 3.1014585 8.551002 4.2676687 0.654755 -1.8371372 -1.2565682 8.437005 -9.573783 6.080811 4.778513 -3.249351 4.163129 3.9671252 0.98016244 -10.069723 1.838679 11.632017 4.6989446 -1.8755763 -1.8941083 5.3482275 9.728243 -4.7856693 -1.6271148 -1.6673069 6.6929235 8.977615 -9.72389 -1.9784937 0.17356482 -9.163224 2.1722727 6.3140254 -4.135505 -16.559626 4.5631695 -1.064643 -0.31373307 5.91014 2.389459 1.5720329 -9.386283 -5.337909 2.1072674 -1.7334986 -5.4020534 4.8164697 -1.9088717 9.856418 6.143116 -4.139114 -5.4909935 -1.4387414 3.224454 5.903652 -0.4227097 -0.33735266 -2.9877157 4.7347717 3.033753 -4.50393 2.8310013 4.9916906 -1.3606443 -10.110779 -3.9437613 4.4145627 -1.4499465 -6.3500547 2.0959647 -0.37632796 0.871977 3.3818662 1.3521068 2.0946388 -0.8235457 -5.486925 -0.2751727 6.4984565 -2.4323907 -0.75133204 0.9776252 2.648843 -9.123646 3.1600556 4.998523 -0.062066425 0.299421 0.25696522 -4.340767 5.4547744 1.5005765 -2.0956633 6.722908 0.4495025 -3.831572 4.111298 1.13884 0.97585547 1.8111887 0.32763118 -3.0240536 3.1577952 -6.2391977 -5.2472672 0.32300898 -7.3267603 -0.8786915 4.4925127 -1.9859037 1.6607362 -3.1731029 4.7782993 6.988506 3.7225199 -2.1612747 -2.391487 -0.6881731 -3.3505766 -1.2085694 -0.48578623 -5.627676 -0.5058314 -5.2184243 -5.970458 -1.1279747 0.03186795 -0.97949386 2.2029035 0.06879686 -2.6372232 1.6939356 2.2048113 7.5591655 2.1144092 0.6789406 -2.864888 -1.1210281 4.495515 -7.0219846 0.03413853 -4.348867 -2.3288968 -6.4181175 -6.342924 2.558379 -8.158917 1.8798287 0.5809661 2.4013026 2.006392 4.6559114 2.703356 -3.3609786 2.027589 10.659353 7.0657005 -1.7494923 3.7990725 6.171227 1.8374772 -0.71531534 -13.22507 -3.6450562 -7.169439 6.0180793 5.724843 -6.140876 2.0633872 -0.56905794 10.021679 2.2817402 1.8343512 1.4159265 8.127904 -0.077955656 0.8980694 -6.354885 3.437551 -1.9718758 1.7734566 4.8863945

Sch 725432 is a sesquiterpenoid based on the caryophyllene ring system. Isolated from the fungal fermentation broth of Chrysosporium pilosum, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a sesquiterpenoid, a carbobicyclic compound, a primary alcohol, a secondary alcohol, an enone and a secondary alpha-hydroxy ketone.

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3-carboxy-3-hydroxypropanoyl-CoA is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of 3-carboxy-3-hydroxypropanoic acid. It is an omega-carboxyacyl-CoA and a 3-hydroxyacyl-CoA. It derives from a malic acid. It is a conjugate acid of a 3-carboxy-3-hydroxypropanoyl-CoA(5-).

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Cytoglobosin G is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.

-2.2552829 10.1364565 -5.310494 1.7291971 -2.535547 -9.91157 -9.221832 0.6708504 3.206762 8.623667 -0.5507617 -3.6043873 -0.42952946 19.009983 5.8247585 2.1623347 12.138692 0.23624405 -17.771944 9.334881 -8.308008 -14.351832 -7.060686 -4.2902412 -5.8966165 2.2481103 -0.8660898 13.328005 -0.3935105 -6.5734367 -1.4653372 -3.8861887 3.3420677 7.7023525 11.594203 1.2342085 0.11029101 6.134738 -7.6092653 -0.49203822 -4.59855 4.263451 10.397186 -5.470537 -2.9671159 -9.611656 5.400246 0.73584133 -1.3088667 10.206584 11.090325 -5.338115 10.800998 1.140748 3.4366596 1.7520493 -5.045866 0.53613734 -5.1255527 0.5387142 4.0714703 -2.447768 -4.157307 9.90385 -3.6529408 -0.37434423 0.14140683 10.119842 0.6426475 -5.2404118 -3.4345493 8.574112 -8.419771 -3.5851898 3.8907673 -5.999877 -7.7091618 12.800202 8.490552 11.507814 -0.16612741 -3.0418024 5.0271206 6.907239 -1.1331488 -4.2948737 10.33038 -6.8318563 14.025676 -5.9601445 -0.06648201 -0.9544191 -1.2952154 2.641133 -4.713069 4.957176 0.6676685 4.472714 -8.931078 -5.37963 0.044248015 -9.422543 -14.339973 -1.7886704 15.920748 1.7822732 2.2020564 -9.226086 -2.4861119 6.198041 -6.3207927 -4.5503955 -1.8405292 -3.0823066 14.653305 -10.6128435 5.658501 -1.3104166 8.824321 9.680165 4.8106556 -0.8963267 -11.8758545 -4.6714144 14.976684 -17.034216 14.735254 4.40411 -3.3369174 12.415805 10.665468 2.3552718 -15.482275 6.7262454 21.135303 6.798352 3.7815218 -3.0499163 8.938364 17.71297 -5.809363 -1.5573179 -1.336957 7.143179 13.65625 -5.153133 -5.3227863 6.7754736 -14.938414 3.0428734 6.256384 -2.5780106 -23.626005 4.149071 0.9048811 -3.6756637 15.418384 3.3018768 7.4314165 -13.099047 -6.5388 4.3338065 -9.400611 -5.089981 -0.4022523 -4.7207637 15.814055 5.730623 -10.693153 -7.142929 -1.7940934 6.1629467 7.405898 -1.8349446 1.070664 -8.093131 2.4751606 8.182474 -2.076855 5.0272393 4.1043262 2.3840694 -8.733189 -4.1319656 8.221033 -9.209414 -10.018357 4.7330527 2.808746 -0.09318261 13.831473 4.483516 1.5927844 -2.131293 -3.478939 2.4356885 8.985119 -1.0755799 -0.40322772 3.0909333 3.8238068 -14.325941 8.173222 9.985898 1.9717276 4.0625854 4.1289005 -5.881569 7.256802 7.8785872 2.906957 9.0633745 0.0044573694 -5.647602 4.9639616 3.6493168 -3.5865805 1.3610593 -1.6814997 -7.468286 4.596005 -13.304552 -4.4789615 0.9408165 -9.959692 -9.82581 -1.5732152 -2.9328654 3.1192365 -3.4553518 2.6950817 6.066888 8.99046 -2.730165 -3.1167111 -0.1456567 5.9027867 -0.28481245 -0.56962824 -6.85918 -3.385827 -6.9580398 -8.131037 1.3889449 -0.8314127 -5.7292247 2.3612113 1.4663607 -3.8400278 -4.6165104 6.7338486 7.48859 -4.5432034 4.854962 -0.9072355 6.941896 9.572045 -12.514226 0.34529766 -0.61333436 -9.953411 -0.8607998 -12.124546 -0.82478434 -13.33932 -4.3463798 3.1356325 -1.1111945 3.448754 3.2599528 2.2999825 -2.2206442 -4.2976165 10.993453 10.731767 -5.228593 4.5282593 4.517091 0.2609145 -5.410567 -13.35165 -10.372208 -6.4567704 7.8294826 5.580258 -13.234752 -7.042394 -0.6450663 11.27102 3.218748 -2.3325694 -4.1390867 19.533636 0.07932228 -1.5275295 -13.27537 7.127293 -5.3258786 0.13076153 8.998294

Quinomethionate is a dithioloquinoxaline that results from the formal condensation of 6-methylquinoxaline-2,3-dithiol with phosgene. It has been used as a fungicide and acaricide for the control of mites and powdery mildew on citrus, vegetables, and walnuts, but is not approved for use in the EU. It has a role as an agrochemical. It is a quinoxaline acaricide, a quinoxaline antifungal agent and a dithioloquinoxaline.

1.7821962 5.414898 -4.616799 -2.6964533 0.07706967 -1.4388874 -4.1796746 2.6361766 -2.0703092 2.4397595 4.0956817 -5.818907 2.2279088 8.654094 1.9173459 -2.752183 0.6736801 1.2257583 -6.4375014 2.5274005 -2.0075715 -1.8094357 0.46889028 -3.0514069 -2.3321033 -0.4899942 -1.3789153 3.0606039 -1.5059534 -3.3155682 0.1573363 1.7854068 2.5666504 5.6658077 1.5983073 2.9460013 -0.048854277 0.17880571 0.9027655 -1.5508748 0.43770677 2.670131 0.89315283 -1.4825735 -1.4993626 -0.0019537061 7.0394573 -4.0503654 0.429322 0.21926498 3.1757705 -0.5131534 2.0950487 3.07789 -1.4704479 0.4688427 -1.5688957 -4.08113 -3.052817 -1.0890912 -0.9914597 -0.49067408 0.072342515 2.41377 -3.2098112 -0.20827553 -0.95965517 2.4533772 -1.8125882 0.88301075 0.8448514 1.4174466 -2.6121514 -2.3159504 -2.251563 -0.8031187 -4.8540297 4.582424 5.983068 4.482789 1.3228266 -3.9254615 2.458331 1.1967156 -2.1258485 2.0114048 0.18635969 0.73408186 5.523711 -3.6235974 -4.7252083 -5.071701 -1.2022165 0.9132372 0.23235181 2.5560706 1.9389285 -1.0509441 -2.096689 1.5995314 -1.45529 -6.8804126 -3.7957456 -0.9654329 2.8527799 -0.28775525 0.121565044 -2.8327708 -0.01693663 2.542059 -3.0595791 -1.1593717 -4.5213175 -3.7580006 3.8576245 -2.1421213 3.3531694 0.5663116 0.28942204 4.8472266 3.0997872 -2.994906 -4.746356 -1.8893781 5.889196 -4.173958 7.627894 2.681348 -0.15113518 2.244672 2.7444148 0.100907564 -6.909521 0.4350411 6.2952447 0.6731552 0.4777825 -2.3767192 0.9240061 4.5948987 -2.80656 -0.54685867 -1.8219354 3.2728894 5.94379 -2.0583305 -2.6591165 3.4575534 -5.58219 0.51977503 5.043925 -1.5239538 -7.6700373 0.81195354 -2.1249099 -2.3899457 2.268481 1.4197943 -0.38655472 -7.545746 1.8758652 -0.36021942 -6.5583134 -0.8224094 3.033468 -4.158449 6.0880847 3.370976 0.45114994 -1.3050416 -0.26877505 -1.9660702 5.716215 -0.33396727 2.6775935 -2.0702243 2.6719618 -0.063554965 -0.7757035 2.6317859 3.6240833 -0.32044113 -1.7654451 -2.5966053 3.1464195 -0.9169986 -4.001895 3.3769603 -1.4235041 -1.5215985 8.61398 -0.88721883 -0.5235099 -1.8926826 -2.2839618 -3.076791 -0.58826137 -2.1767297 -1.6482257 -2.1361227 3.1432235 -5.446973 0.9090478 1.7001749 -0.2855738 2.6535945 -0.58009887 -2.931214 5.8662972 1.9944279 -0.5839222 6.4347672 4.057894 6.3309865 4.285962 4.1671004 -0.45104176 4.0856357 -2.5219498 -1.4520415 2.4398217 -9.6162 -4.0739374 -3.2379737 -6.2916117 -1.0556077 6.603213 -5.6262918 1.3241093 -4.134055 1.5843134 6.8502755 2.02908 -4.0893497 -1.0662589 1.4531825 -1.9738249 1.0916749 3.348952 -0.12940188 1.8215126 -6.768064 -2.8658633 0.10228261 -1.3292935 -0.29693198 3.9494398 1.9612559 -1.9363611 1.81497 1.050274 3.7980332 3.7752564 -0.24329236 -3.1834588 0.9496707 2.4630709 -1.6955519 1.3917326 -7.141427 -0.57159483 -1.8029941 -6.3039947 5.242477 -4.2408633 0.7229521 -2.5949078 0.8053236 0.39273313 4.889528 1.0046781 0.9491544 1.4921073 4.725892 6.778551 -4.963044 4.6729126 3.3754268 0.12028854 -1.5576655 -2.6314528 -4.9255075 -1.9466212 5.4719887 1.300081 -1.2894995 2.8997388 0.46163815 0.88942236 -1.7702826 0.48193902 -0.22104602 3.7351835 -2.2275066 0.5365579 -3.9998453 0.075968735 3.2547045 -1.5031523 -0.23814376

1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and (6Z)-octadecenoyl respectively. It derives from an oleic acid and a petroselinic acid. It is a conjugate acid of a 1-oleoyl-2-(6Z)-octadecenoyl-sn-glycero-3-phosphate(2-).

6.141571 12.731695 4.266754 -12.400287 2.1208282 -11.157491 -6.035669 10.838634 -8.936274 8.802807 13.822211 -12.965449 4.628448 -3.7179003 -2.0982683 -7.6874514 1.9800206 12.4355955 -19.88459 1.0619661 -8.585481 -5.948943 -0.60420823 -21.77073 -7.6366487 12.0607 0.67787373 18.452898 -11.411462 -11.030643 1.1412494 -8.457688 -2.9775927 10.693839 17.12506 11.190985 -6.7145944 24.532097 -3.1954226 10.884563 -3.891929 -14.476788 -3.1430457 -7.397053 -19.981308 1.5564744 -2.6819196 6.0351486 -2.943034 10.351392 15.59174 7.3930607 12.122627 10.833909 9.906424 -14.019501 0.96817726 -2.2813773 -1.2864004 -7.8176184 -2.2237194 -19.861374 2.204528 25.402653 9.38268 2.498582 0.25240144 -3.3029468 10.962232 -4.843276 0.91452914 -1.008261 -11.770877 10.9983 -3.6806147 2.6541247 -5.871628 13.564553 4.6234927 4.179145 -11.257233 -2.4120696 0.8558741 13.295937 2.6160417 -0.30527717 7.259698 6.266626 23.619978 -13.867289 4.3349633 9.9348135 13.336687 -3.1275887 -1.2326547 -2.236759 6.53379 -1.4741588 11.77954 11.498882 11.285107 8.563829 -11.100401 -2.3733048 -17.501446 8.144722 3.3907251 0.15955253 8.005963 17.787964 -9.291726 7.155141 -17.261711 -3.5712626 1.9410492 0.98442477 -6.6620517 7.215564 12.235728 16.744219 23.329227 5.370877 -10.744613 -0.58442676 10.11083 -30.682104 16.325258 23.273201 0.34214818 16.194813 21.498617 -12.068454 -9.143041 9.552727 17.045744 -5.547379 9.243352 5.337159 25.947592 3.773952 -11.283531 1.7125064 0.13681418 8.985293 21.411196 -30.472143 -8.582085 21.94721 -18.159678 2.485988 5.857995 0.14054267 -16.715828 4.6517916 -8.679392 7.736712 11.464564 21.221453 30.267336 -4.3508534 -21.615543 5.799968 -11.770714 -13.316395 14.584295 0.25150624 12.917552 17.834808 -11.487923 13.206798 9.621656 17.021616 -1.3783019 2.6354885 -5.070903 -1.2520524 27.157808 9.004879 -19.334503 -20.252499 1.7336524 2.8834884 -9.196434 2.3238046 14.252194 8.675794 -3.1050644 0.44857833 9.402633 14.462196 3.8492272 25.930996 -1.9842463 -2.857677 0.20246935 4.218716 6.2868395 11.807807 7.3243036 3.6209688 -13.435341 -1.3005441 8.450764 6.6961823 5.027334 -11.365749 1.681031 -0.15269859 2.4918544 3.4650621 -8.467232 -0.22474061 9.521163 -17.670267 1.3553846 -2.7024226 -9.942608 -3.8912985 20.01326 -6.161769 -8.219346 12.661201 -11.0789175 10.750659 -33.66946 4.1759977 -11.240451 1.2951838 -11.652841 11.604546 3.8728511 5.530466 -9.326505 -9.710741 2.0255332 1.1181515 23.356682 -2.420777 -10.458277 -2.3053699 -2.4706655 -3.7256272 5.8088427 -5.477678 6.161775 6.146057 1.8362682 -4.059533 -6.155924 16.420809 12.466209 -1.9438318 -2.4427025 2.237995 4.4607697 -5.4545555 12.753557 -15.321687 -12.589666 -7.15431 4.1585665 -11.076831 -1.9273586 -8.070791 11.702937 -0.56924695 3.169348 -10.952391 13.890823 -7.826475 -9.558615 -5.636697 3.9547985 2.276705 3.1643836 24.853857 -7.595207 -10.123961 13.82611 -7.4758935 -8.478986 -0.20114607 -8.05028 -3.597132 16.036371 7.951393 4.2994328 -6.5973115 12.48185 10.646898 14.972173 2.9204316 11.77933 -2.0329516 8.399129 -11.043778 8.135163 1.0473733 7.126697 10.073556

N-pentacosanoyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.

2.7311788 7.7599306 3.3925319 -16.053389 2.568885 -11.445253 -4.857031 11.012128 -10.52013 5.130928 9.868271 -18.918873 -0.2150282 -5.4974046 -4.2413936 -7.109878 -5.4670973 7.559199 -17.932913 -0.48269016 -13.745809 -8.795585 -1.3508241 -25.39908 -4.550522 15.509045 2.472885 14.994151 -10.748629 -11.267996 3.8163679 -10.626028 -2.7995398 12.01037 13.3629465 11.908282 -11.348931 25.65635 -7.012437 14.380763 -5.0399737 -18.111774 -1.8281738 -4.1891174 -19.501524 -1.2817243 -5.320916 8.094055 -1.4609089 15.3245325 13.353625 7.0947843 10.874096 10.217151 9.828271 -13.009351 5.646935 -0.63342375 0.6910198 -6.7091084 -4.2652917 -21.917736 6.278992 24.131231 10.190824 1.2283 0.58719426 -1.2183406 2.9700792 -3.3361988 -1.6419184 -1.0298901 -9.66018 10.591313 -5.9600215 0.060438767 -2.5637145 10.260291 2.371958 4.2277226 -14.683191 -3.8034215 0.47352982 13.555347 5.7671547 -3.3331516 8.610369 6.6687336 24.734621 -9.550529 3.7678027 10.294271 8.778566 -1.9842188 3.0448434 0.9559684 1.0012306 1.8036325 7.086259 15.639529 10.582289 9.496148 -9.829159 -2.4916823 -14.007016 7.2875085 0.27125078 6.843898 5.9293103 16.449385 -9.896308 8.190452 -15.406418 -3.0574756 3.7270963 -4.2821608 -3.222406 8.553737 11.053634 19.468435 20.361956 9.83611 -15.6621895 0.24210192 6.1265783 -25.50337 13.840298 22.079908 1.5040846 9.707122 22.839909 -11.318868 -8.448564 8.823364 12.579079 -6.7281413 6.869296 5.179583 27.449635 -3.5259829 -14.271235 1.4311044 1.8870776 10.936854 21.542973 -29.305887 -9.594161 19.774172 -15.512303 2.3870788 6.035129 -1.3416705 -14.11782 7.616655 -9.170118 5.496083 11.18805 19.426182 27.019526 -1.4736371 -17.554214 3.196697 -11.371377 -15.439518 13.39686 3.26969 12.989876 15.387409 -7.85252 13.578711 5.8052497 18.08107 -2.6681554 0.35131168 -6.4134564 -2.9302313 26.557638 13.502438 -26.592165 -28.948137 2.3909147 1.9941455 -9.433601 4.975159 14.224296 9.001069 -2.8652503 1.9545839 11.377599 19.546295 5.888078 23.714676 -6.809175 -2.7534766 -0.7685642 2.4044394 1.0908116 14.148249 9.910069 2.1438034 -11.777575 -0.9847117 7.3584175 7.734975 4.0648537 -15.503422 1.3043795 1.1811415 0.93751717 0.9182358 -4.8235526 -3.2933772 7.9808903 -15.448085 -1.3396535 0.5041903 -14.774858 -1.6866839 16.056711 -7.58017 -6.590928 9.830017 -8.547891 8.698964 -33.92633 3.568755 -9.505353 2.1289403 -14.823114 16.846474 -0.7632323 3.717073 -12.657256 -7.814612 3.6529984 -1.2906129 19.611332 2.2173836 -8.403803 2.503008 -2.520274 -5.8835588 7.3432374 -5.284073 9.70473 7.655284 3.3726425 -6.230623 -8.40322 13.750601 12.176118 -1.0045465 -1.7949967 6.464679 1.8776224 -7.0561657 11.091412 -13.527473 -12.722795 -5.5340905 3.4722216 -10.957489 -1.1726769 -6.6195116 10.548664 0.65759456 2.0495598 -11.184906 15.606261 -7.3083863 -8.728179 -8.770403 -0.475471 3.9546697 4.7617216 20.56316 -7.5676403 -7.798018 12.758201 -7.8316727 -10.893795 -1.2749413 -4.796287 -3.1144261 19.342236 6.803088 0.5910274 0.9638113 13.762354 10.833911 16.712296 4.495951 13.280285 -3.8364954 4.1775446 -17.13669 8.671627 -0.56102407 8.860703 10.334826

N-[(13Z)-docosenoyl]-tetradecasphing-4-enine-1-phosphoethanolamine is a N-acyltetradecasphingosine-1-phosphoethanolamine in which the acyl group specified is (13Z)-docosenoyl. It is a ceramide phosphoethanolamine (36:2) and a N-acyltetradecasphingosine-1-phosphoethanolamine. It derives from an erucic acid.

6.1701393 12.763192 3.7454145 -12.392923 4.9309106 -11.233118 -6.262609 10.928286 -9.71242 8.036107 12.93661 -13.22041 2.872397 -3.2301514 -1.8034472 -6.8169117 0.5487301 10.224463 -20.74641 1.6747562 -10.465401 -8.342334 -2.5128548 -22.134884 -7.685835 13.323115 1.7019019 17.006779 -11.052015 -11.166388 2.2744136 -8.231542 -2.0965996 11.69486 16.474457 11.04938 -7.0650125 23.649078 -4.850935 10.403195 -3.0150912 -15.376854 -2.8580267 -4.9677334 -19.398363 1.4073094 -2.9000816 5.890163 -1.9769107 10.617503 13.7451935 6.687333 11.803976 10.12793 9.199771 -13.631439 2.5709414 -1.0456012 -0.60619414 -9.927714 -2.4385388 -18.381395 5.9262643 23.33052 8.818135 1.575575 1.0113289 -3.2867491 7.2734613 -4.3167653 1.2455819 -1.0082914 -11.6056 9.757439 -4.2207665 3.536356 -5.6854415 12.100709 3.9402432 4.4079576 -12.889439 -2.711691 1.5000346 13.89322 2.3886056 -1.6890013 6.427526 5.482643 23.669476 -11.534696 3.2941396 9.913397 10.94678 -2.934615 -1.5488502 -0.9325024 3.9340904 -1.1089095 10.112639 13.401842 11.2632265 9.95381 -9.782494 -2.0736146 -13.628805 7.1190934 2.945978 2.2248561 7.7689977 17.693853 -11.707757 6.33132 -17.087494 -3.513651 4.0345984 -1.5939622 -6.7050886 7.4488115 11.633622 17.607136 22.339338 6.5687504 -12.814188 1.0534021 9.995825 -29.300035 16.889305 22.000189 -0.6088912 15.078301 21.430098 -11.301712 -8.384974 9.907663 15.475024 -6.730431 8.086678 3.9605029 25.86606 2.158393 -9.516288 1.5312134 2.269333 10.554852 21.008524 -28.494097 -8.901856 23.16725 -19.039059 2.006432 6.535148 -0.009170145 -14.614149 5.6433854 -9.77289 7.1753693 11.15757 20.787977 27.731905 -3.9194598 -19.44024 4.910419 -12.715802 -12.931363 15.465714 0.639272 12.856711 16.01379 -9.834828 11.936451 7.630713 17.939325 -0.76581526 0.044565424 -5.1705737 -2.3298223 27.675547 10.3892975 -19.880161 -22.63039 1.208529 3.2809625 -9.226322 1.6028751 15.183599 9.464845 -1.8952163 -1.4448056 9.817143 14.7048435 5.980354 23.9249 -3.6394656 -3.6878676 -0.3830365 5.214635 3.4216137 10.750129 7.964476 2.2014866 -11.713075 -2.5096858 7.888613 6.649265 5.2160754 -11.050267 0.18223126 -0.7665296 2.2637677 1.7306684 -6.731135 -0.9441626 8.720913 -16.156664 0.25034738 -0.11412306 -10.065685 -3.2216003 16.342125 -6.1051745 -6.9354525 10.699059 -8.688752 9.09347 -31.885792 2.4999216 -11.979704 -0.22026438 -10.476277 12.939338 0.7743114 4.5776377 -9.645266 -7.7010236 2.150301 -0.034900546 20.725418 -0.9671992 -9.510385 -1.3828045 -1.1499037 -4.431304 6.669413 -5.7671847 8.687492 6.3024864 1.6884338 -5.383178 -6.334574 15.941219 12.04437 -0.5859293 0.082145646 4.7796416 3.5096977 -6.273471 11.976591 -15.031046 -12.320793 -7.527458 5.0008616 -10.219525 -3.3424191 -8.371409 12.565805 -0.6479798 5.29729 -8.963814 14.379311 -7.2653255 -9.161153 -4.8385324 3.0136425 0.1769209 4.3470297 22.532618 -6.783238 -8.863891 12.708922 -5.8697133 -7.165514 -1.2583526 -6.874654 -2.436231 17.720966 5.7482867 2.797734 -2.784662 12.56567 9.68683 14.720558 2.4388726 11.551428 -3.146583 7.402015 -11.250909 5.8372226 2.291018 6.5305758 8.815071

3-phospho-D-glyceroyl dihydrogen phosphate is the (R)-enantiomer of 3-phosphoglyceroyl dihydrogen phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an acyl monophosphate and a 2,3-bisphosphoglyceric acid. It derives from a D-glyceric acid. It is a conjugate acid of a 3-phosphonato-D-glyceroyl phosphate(4-).

1.8130484 8.557896 -0.0625362 -0.32576478 0.59778595 -8.457774 1.6446161 4.2836 2.203082 2.6762989 4.351946 -3.4959939 -0.46626106 1.9884762 -0.28204972 -0.660187 1.8659375 0.44963843 -9.407457 6.1858377 -4.8410087 -6.15494 -5.806689 -2.2724235 -5.711279 0.69184387 0.50638115 3.6299894 -2.0016282 -2.3557014 -0.827688 0.1516995 0.7115757 3.0865538 5.3639174 2.4332805 0.734965 4.3917694 -0.617424 -0.41918427 -3.25314 2.375774 -2.6611173 -3.2097688 -5.947539 0.9192307 2.2100625 -0.20568618 -1.266745 0.9692964 5.981031 0.028090652 2.2563858 2.700026 5.870128 -1.468001 -0.49825522 0.0084465 -3.4402225 -3.671299 0.4064762 -4.104989 4.743399 7.1088014 -1.5022049 2.2667491 1.0041169 -0.45312452 3.3328066 1.656969 0.28785664 3.8969054 -6.6511707 2.7669215 0.27220726 0.5233019 -5.8253193 3.062558 0.41826016 2.7700436 -1.3577675 -2.5986042 -1.0776478 0.1256859 -1.3128791 -1.6799114 5.143586 2.6165814 5.6947017 -1.6850224 -1.4786618 -0.8940308 1.6892607 0.15267332 -2.3173113 1.3744582 6.1338263 -2.1504512 2.2169373 0.0982009 5.2747726 3.1944685 -4.9742427 -3.0218964 -1.7112619 -2.6990786 -0.4003294 -0.16670309 2.3438575 4.7582135 -3.6938522 -2.930262 -2.0252962 1.3915234 3.5844164 -0.46463138 -1.3601989 -0.5658583 2.392994 1.8068097 4.1664877 1.4822435 -9.943326 0.08177835 1.7329894 -4.0782123 7.062635 5.871546 -0.7655076 4.330815 3.6987793 2.529749 -5.5188894 5.1195345 8.3330145 -0.4219563 4.557726 -0.22047904 8.05147 2.9552603 -0.20590404 0.19611233 -1.2844248 3.5039163 8.017687 -7.3066 -1.13314 7.167808 -4.7211685 2.4992425 4.953927 1.2409108 -7.956828 -0.12647623 -0.6910912 3.772803 6.999266 6.6069427 7.0547214 -2.6483564 -4.5894446 1.3079338 -6.199597 -1.6684842 1.5986702 -3.3988123 9.730874 1.228932 -4.969834 -0.002575308 3.0754664 6.051112 3.98588 -1.2573409 -1.8783967 -1.5556246 8.910028 3.6798875 1.1114619 -1.9450741 -0.9935654 -0.80965734 -3.9716225 0.14244023 4.3303485 1.0255182 1.4471502 -1.1453564 1.5200508 -0.12349796 3.636215 6.155037 3.0953212 -2.959951 -1.0138195 2.6023223 3.7659287 0.30682835 -3.9624321 -1.3353996 -5.2586594 -1.928729 5.558369 3.752138 2.855825 1.4682274 -0.09439999 1.8164914 3.8670502 5.8335557 2.2700489 -0.7127472 -1.0124764 -0.5566754 -0.41836965 1.6996077 -2.9797158 2.6852612 7.3993025 -0.38333884 -3.94127 -0.42968416 -1.0549432 3.9804251 -4.206655 -3.3607426 -2.8484437 2.547509 -2.011265 0.37171543 1.4465101 3.9090693 -2.6731782 0.5520237 -1.3889256 -1.3830116 3.9430022 -2.3126056 -3.270884 -2.095224 0.6369751 0.99510574 0.35742623 -1.9220376 5.249302 -1.5247967 -3.4407477 -1.9813731 1.1329192 -0.087301195 2.1442683 0.9082464 -0.4270152 0.9505082 0.0030937036 1.5449641 -0.42615128 -5.9890065 -0.7387616 2.0325654 -0.5317409 -2.5939765 0.14443348 -1.1432395 3.2822573 -1.475762 2.5813785 -1.6066215 1.1981895 -4.163283 0.31526193 2.4795132 2.4876862 -4.7866464 5.830913 5.2452116 -2.034194 -7.243514 0.18165608 0.66217154 2.4569979 -2.8871984 -3.822399 0.38133353 3.2110567 -4.1483746 2.136291 -1.554855 1.8507804 -1.0951694 2.8667595 -4.1309867 3.0383813 -3.2300718 0.18072823 -3.3671975 -3.046359 1.8001812 4.0452747 3.452711

Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-Galp is a branched amino pentasaccharide that is D-galactopyranose which has been glycosylated at positions 3 and 6 by 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl groups.

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Cytochalasin Z16 is a cytochalasan alkaloid found in Aspergillus clavatus. It has a role as an Aspergillus metabolite. It is a gamma-lactam, a cyclic ketone, a cytochalasan alkaloid, a macrocycle, an organic heterotricyclic compound and a cyclic carbonate ester.

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Homocystine zwitterion is dizwitterionic form of homocystine arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a homocystine.

1.1945177 1.9846766 4.451578 -4.760474 0.2716006 -8.304762 0.06731427 2.4623897 -3.2484486 3.9004543 5.4097533 -5.860019 0.29082078 -2.4863715 -1.8984578 -3.860156 -5.3193564 -0.101661414 -2.4919744 2.141553 -8.571812 -4.9730644 -7.1104903 -8.881146 -0.546798 6.4040184 3.441394 4.142068 -2.2225401 -4.4153504 -2.908289 -6.7652283 -0.6586108 5.208194 4.3919272 2.0057864 -2.9763365 4.7191124 1.4101776 7.744524 -2.1055467 -7.527217 1.1321709 2.5253272 -4.93423 1.3244779 0.88320005 1.0466886 -3.8730454 4.208394 7.5110307 -0.0771109 3.999473 4.0075326 4.597367 -2.2757165 3.7793486 -0.59930676 -1.5812967 0.04868956 -1.374075 -4.0553617 1.5322474 5.0932407 -2.9656024 2.6600523 1.3532947 -0.4735033 -0.16884607 -0.22706565 1.4106035 2.8766518 -2.9527884 -1.3831525 -4.5294924 0.04053758 -3.9345222 -0.55945855 -2.379696 3.2222488 -4.8427224 -2.6779127 -0.72577596 2.6782563 2.89739 -4.105691 0.1470052 4.964046 -0.67564857 3.6513596 -0.8395674 3.2945619 -0.8489876 1.7638218 -4.7496996 0.08925462 -0.10319686 -1.2990301 -1.8901359 1.145396 1.3765423 3.732 -1.9448756 -1.628648 -2.8955176 -1.5184382 0.15146247 -0.89455086 -0.364176 4.1149983 -2.7360725 -3.2722723 -4.3751698 1.9761324 1.8188267 -1.7422714 1.7510358 -0.71997267 5.2299175 3.7044702 4.885643 0.21914059 -4.179078 -1.5144291 0.34705955 -4.8609576 7.396265 5.9740295 -0.73455673 -0.7797395 6.740432 -0.74103045 -2.9835649 3.6706846 1.6414135 0.76033586 0.51677364 -0.060759306 7.8127728 -0.68145335 -0.76111466 -0.17424178 3.8354907 8.119074 7.763784 -3.6725028 1.1595216 4.957699 -1.6678314 1.6811863 -0.14293152 2.8225322 -4.8196263 -1.4518353 0.6623852 -0.0035068123 2.8976407 2.751626 3.391768 -0.54477066 -6.5578265 3.1054444 -0.38534594 -6.436448 1.5841557 -6.4143867 3.9521947 3.2378142 -5.630809 3.9235573 -1.1858064 3.5622716 -0.3586775 -1.707243 2.0438073 -3.1630898 7.8943453 2.8956785 -3.085031 -9.121041 6.2737494 1.2782588 -2.8970523 0.18644157 2.4637272 0.8636533 -4.592906 -0.8948306 3.941639 4.9521523 5.484918 8.203731 -1.1381736 -2.9808095 -7.4775066 2.0911045 -1.4936887 2.4529583 3.2422638 -1.0706339 -6.2672157 -1.4012749 1.2908447 3.842015 -1.3242897 -0.8760603 2.6616817 0.15613699 2.63291 2.1507168 -2.493917 -0.80364513 -0.6363559 -1.3371723 2.7637672 1.3545451 -5.5566196 -1.7256182 2.5660396 0.89252484 0.6229007 4.753311 -2.2088392 1.8405231 -9.616833 -0.8568791 -2.178436 -0.89656484 -4.9098425 4.9446893 -0.83280087 4.625042 -4.2806373 -3.0298083 4.3811746 -0.71031094 6.0210323 -0.77756506 0.91904986 2.241257 4.8377385 1.2657969 -0.5006474 -3.0724115 1.4891772 -3.275378 -0.2679493 0.14147371 -6.035121 2.2452276 5.612338 1.947799 0.064131856 3.3647163 -1.596031 -0.0016224086 5.2183948 -8.29195 2.1107397 -0.8784693 2.696648 -3.3450644 -0.09890407 -2.366245 3.211903 2.709839 5.733674 1.1200265 9.16193 -0.9641703 -2.7970462 0.27713475 5.5209703 6.3329916 6.8096 -0.42869404 2.0365334 -1.0673053 -2.862855 -4.531848 -2.0387046 -1.6267312 -4.451222 -0.57690835 6.131722 1.2881161 -0.4545851 0.98092145 4.3770895 0.10212194 10.300294 3.2336264 2.7382276 -3.7225513 0.18935665 -5.147142 -0.7024772 -0.21977043 5.1540213 0.8300288

(R)-benproperine is a 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine that has R configuration. The racemate comprising equimolar amounts of (R)- and (S)-benproperine is used as a cough suppressant. It is a conjugate base of a (R)-benproperine(1+). It is an enantiomer of a (S)-benproperine.

1.1960242 7.581782 -1.4779931 -4.3466096 -0.11358605 -2.9307215 -9.509281 3.0333426 -7.9919944 2.8825328 5.616843 -5.338023 -0.031804733 7.398385 1.6216416 -1.541724 3.693104 2.387436 -5.9477363 3.6289976 -5.6545744 3.1877334 -4.4012566 -6.950917 -1.0071359 -0.4541506 -0.7826235 9.857679 -2.5774772 -2.9599729 0.27086776 -1.0690249 0.36692357 2.1228335 1.9579582 2.0743308 3.7023435 1.3420882 -1.7262434 -1.4235786 -5.1453514 0.8548873 5.0110264 -3.2509649 -3.8882926 -2.8699918 7.0397196 -4.263451 -2.2759082 1.6559327 7.3925414 0.87662804 1.5760412 0.6551278 -3.736113 -0.8174099 -1.6297663 -3.3061905 -6.408418 -0.56936014 0.94683444 -2.3320067 -1.2994035 5.2493405 0.8555059 3.0996463 -2.4657001 -1.0154703 0.39615256 2.2906811 -2.0012403 3.6697319 -1.7722156 -0.31872272 -0.72939014 -0.85382676 -1.2706243 9.784102 5.1129885 7.7100964 -0.379157 -3.1869206 1.6805972 2.7617962 -0.5347117 -4.2538214 3.4650936 -3.3802366 12.4808855 -3.6032977 -1.0483238 -7.138381 -0.97989345 0.6310438 -1.2537206 5.420298 -4.084932 -0.24246648 -7.0775657 1.1647131 -2.1125479 -4.9975286 -5.8851185 -3.2222533 2.917324 2.0492463 -0.32018256 -4.8406124 0.21573642 2.5745778 -0.8831521 -5.3849506 -4.8008604 -1.1737299 7.586804 -4.663492 2.5991995 1.0724783 2.0894036 5.961028 0.054292824 0.17113592 -6.162408 0.67987216 8.336163 -8.780687 5.5779305 6.75714 2.9893198 2.089688 6.792393 0.26527122 -10.175321 5.347433 6.5075345 2.8259318 -1.7563295 -4.092004 1.0781355 3.4118636 -2.2814403 0.041832287 1.5809284 5.31909 8.746682 -6.464312 -2.310672 4.5206666 -4.792594 3.2898853 7.0970182 -4.8524823 -9.957545 1.4563253 -2.10435 -0.67152214 2.1693468 0.94067913 3.4358885 -6.920832 -2.7989028 -1.782826 -7.4866953 -4.801983 2.1795084 -3.836784 11.115928 4.6145477 -1.6973433 -3.3246996 -2.9175854 -1.7915692 6.296896 -2.0690777 2.9643779 -3.5034246 1.7988713 0.7318535 -9.110546 -2.013091 8.799597 0.33614296 -4.8832974 0.2364464 5.517533 0.7425673 -3.2824123 3.4341261 -3.0092223 2.726814 6.873439 -0.98328245 1.617815 -4.1608863 -5.992413 -1.4626553 1.2079324 0.10028089 -0.20761102 1.0798913 3.2299147 -7.3216705 1.8635789 3.5179958 2.5404255 2.175717 1.779094 -2.448046 3.8124163 5.0215693 0.1870325 3.5009196 1.124577 1.3919277 5.4176865 0.34991974 -1.9533176 -0.44118813 -0.52694476 -1.3000205 5.3598275 -8.757962 -6.0019584 -5.5091662 -8.411615 -0.6289902 4.470746 -2.9293914 -1.3471965 -0.4168953 -1.036153 5.3889375 2.5898626 -1.1322067 -0.24768823 0.8762394 -2.006036 0.5292198 1.6534556 -1.9133689 -1.0998311 -5.755293 -4.2582064 -0.7943928 -2.574012 -1.8160295 2.677321 0.4667372 -5.361941 3.8416805 3.9942071 6.58444 6.9580545 -2.033904 -4.854845 0.76919633 4.067414 -6.350667 -0.49513552 -7.5840335 -2.9374506 -0.72254384 -6.0736785 3.3109322 -5.882985 -2.7526293 -3.703884 -0.22095522 2.7462215 5.9155464 1.5273119 -1.8608173 0.12726733 6.760395 12.026115 -4.9935875 0.03387752 1.9660251 -2.3955357 -2.6582417 -8.263912 -8.12855 -8.06735 6.0114417 4.8459916 -2.989158 3.927424 -2.264721 4.9908004 -0.30417463 2.2991712 1.8504121 7.132774 -2.8471832 2.4600875 -4.659208 0.55271673 -0.18405324 -1.5569499 5.3420687

Esomeprazole(1-) is an organic anion resulting from the deprotonation of the hydrogen-bearing nitrogen of the imidazole group of esomeprazole. It is a conjugate base of an esomeprazole.

-0.89090216 6.7354884 -3.7331586 -4.128434 1.4231287 -2.448327 -9.207057 1.4236314 -2.3449621 2.67791 9.729691 -11.624475 1.9770495 18.454823 6.0067124 -3.4407723 4.237192 -0.5213603 -13.479204 6.19728 -3.9533353 -0.8819821 0.18936634 -6.245454 -4.5871186 1.6720424 -3.06182 8.569077 -3.0988607 -2.9452395 1.3831722 2.2617555 4.4368258 8.01915 2.2113624 3.855842 -0.10039534 4.707595 2.9665616 -3.2672296 0.58352077 1.734012 -3.731832 -6.965761 -1.0029631 -5.998077 7.6700253 -6.681492 2.031038 4.5663104 5.5025845 -2.8162217 4.288449 6.0968947 2.2532878 2.0505028 -0.8804718 -4.633417 -5.9577394 -2.5329764 -1.7892568 -2.4085226 -2.7977693 4.0369573 -1.90502 -2.7817633 -1.594415 2.762938 -0.49932545 3.382908 1.4613348 0.9025239 -5.0757356 -1.0828537 -3.2857795 -0.06505737 -6.517529 7.1283755 8.851685 7.6223416 1.6994094 -3.5817423 1.7961397 2.135327 -0.28710932 1.0608513 -0.5860977 -1.5064975 8.063887 -4.3334656 -7.548724 -4.3133583 1.9386251 -1.3891265 1.3165319 2.255945 4.0265813 1.2123333 -1.405966 2.090179 -0.14195791 -9.176885 -5.4540544 -2.0329306 1.3079634 2.5457568 4.0313716 -6.5027847 2.6277552 3.596212 -4.203126 -0.07864122 -6.798187 -4.136439 4.7196074 -3.0336037 3.6226358 -0.21626168 3.2493665 4.766228 7.1332717 -2.0442607 -6.3788447 -2.955188 7.626996 -8.226305 10.827569 1.1541239 -2.9427214 3.8899555 4.8752522 -1.988611 -7.6324463 1.1305029 9.634186 4.7874994 0.8684103 -1.4941709 5.497884 7.7039437 -5.522107 -1.6224115 -2.904104 5.352907 8.234679 -7.7419167 -2.1020482 2.1261063 -9.239853 2.638692 5.693596 -2.5088687 -15.193137 1.85919 -4.194492 0.29603156 4.229628 3.0835867 3.7642293 -9.078293 -1.7794034 1.6033615 -4.6989865 -3.365851 8.514082 -4.748851 6.660772 7.10326 0.42389056 -0.80497026 0.39991716 -1.2414734 6.383501 -2.349571 4.652821 -4.6118355 5.258208 1.1426833 -1.7777563 1.3828168 5.4305773 0.99039054 -2.47469 -5.4048715 7.6669803 -2.7907248 -9.520826 4.845158 1.7884356 1.3418342 10.543814 0.6216245 -0.86054105 -4.27325 -4.366924 -2.8164856 -2.3631291 -5.4509983 1.6317253 -3.100864 1.8517288 -5.1454334 2.9116404 2.8030815 -2.911698 0.9914867 -3.8002448 -2.1417582 7.6962614 4.747843 -4.0963864 10.587096 4.881541 4.951221 5.9079647 4.1002483 -0.13927285 8.344318 -0.49697924 -2.0411534 3.177694 -12.443503 -7.7600064 -1.6456883 -9.388952 -2.3396266 10.562599 -7.6709075 2.417095 -5.9728374 0.9292389 11.944927 0.50428724 -9.50215 1.2516406 3.750942 0.5372511 0.7926878 3.4348843 0.4945654 2.697218 -5.0917544 -2.6932938 -2.2751758 -1.3336182 -1.6157455 5.9582953 0.532859 -1.704149 1.5358381 -1.3850912 5.2106037 7.0556345 0.17192733 -4.5097494 1.7067945 4.328191 -6.6909246 0.66776633 -8.083227 -1.8832756 -4.434934 -6.5279512 6.0289955 -5.165188 2.4950156 -2.295716 1.0291126 -1.7142994 4.6915374 0.40923887 0.36474258 5.50831 7.1699643 9.897359 -6.788679 5.8814654 4.854602 3.4239 -3.288022 -7.8681507 -6.8250637 -8.199036 6.3240333 6.142915 -2.8747144 5.066041 -1.1823461 3.9914417 -4.4032454 2.6791527 1.9334942 6.7493415 -4.9392033 1.903876 -4.822131 0.14879626 4.4811583 -0.850088 3.968418

3,5-dimethylbenzoic acid is a dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 5. It derives from a benzoic acid. It is a conjugate acid of a 3,5-dimethylbenzoate.

-0.5968572 1.7756854 -2.069633 -2.149957 -1.678286 -2.7898479 -2.4508705 2.7026997 0.01482895 1.2141514 2.532744 -4.6436095 1.0188445 4.7672105 2.6079478 -0.6475601 2.4934344 -0.822024 -4.3249016 2.255241 -1.5810349 -2.8237722 0.8092175 -3.1956336 0.83490807 0.16037366 -0.11538133 3.7597165 -2.6036615 -3.657106 -0.0036560148 -0.70547295 1.861655 3.991681 -0.5024438 3.7629993 0.8413884 1.4921035 0.105036385 0.44713488 -1.2766461 2.276823 0.85753506 -4.300914 0.064394444 -0.7499819 3.922758 -1.7523935 0.7146736 3.70995 3.0216498 -1.9940408 1.4653502 2.2786052 0.7406381 -0.18435791 -2.2788305 -2.378874 -1.041885 -0.08601136 -0.030135408 -1.7732939 -0.4978757 1.0585427 -1.7429588 0.21280046 0.2672599 1.3645332 -0.5662084 1.0898151 2.5513425 0.86893547 -1.7349306 -1.352237 -1.9693913 -1.3048536 -3.1445942 2.3327394 4.3877864 3.888583 1.6582773 -1.4496286 0.81885654 0.26503426 -0.0024722777 -0.34147412 -0.4674036 -0.63430077 3.4266498 -1.3797429 -2.2409987 -1.5828358 0.095592916 0.83730334 1.2678194 1.1136135 2.0778155 0.48214015 -3.3640049 0.14917117 -1.5143176 -4.320853 -2.7371833 0.05334714 0.9652171 -0.2049406 -0.63611037 -3.0102654 0.76207125 0.44832313 -0.6493169 -0.3701758 -1.4455624 -1.8131416 1.9727123 -1.6471891 2.4440513 0.78163236 -0.09534283 3.5497038 1.1075028 -0.6682571 -0.74253523 -1.7399919 2.768454 -2.596291 3.5704672 1.6399045 -0.6272794 0.8911576 2.5610552 1.4907932 -4.786203 0.018868431 3.2288933 1.9221765 -0.8506686 -0.63225836 3.311715 4.7498045 -2.5912495 -0.83592886 -2.8195271 0.24017705 4.5338593 -5.282712 -1.5095574 0.58971965 -3.3590167 1.57501 2.4985385 -2.4693542 -6.7063217 1.0379329 0.64314044 -0.21496171 2.678706 0.80747896 1.051623 -3.8975024 -1.4697914 -0.7519648 -1.5750735 -1.2780987 2.9091425 -2.0007315 3.4793968 2.632798 -2.0035007 -1.042825 0.5881634 -0.31813085 2.8273325 0.14333846 0.43784636 -1.3103637 2.5732327 3.1486614 -0.9229113 0.40490597 3.1571777 0.33339426 -3.1622388 -0.6851837 1.063629 -0.14861098 -3.9238646 2.1455665 -0.5341893 1.301592 3.0002594 -0.2651283 -0.26235867 -0.009010017 -2.5501544 -2.0799813 0.55199295 -1.0302783 -0.29585242 -1.1246703 -0.62332267 -2.667598 0.054495648 1.842814 -2.487347 0.9213546 1.282507 -1.9467162 2.8434072 2.7285004 -0.43570834 4.0597653 0.50694865 0.30319944 2.6105962 -0.07132906 -1.0539685 2.066601 1.1758971 -1.7335787 0.6156593 -2.355392 -5.26311 -0.22131585 -3.478702 -0.23092806 3.0272882 -0.76084614 0.64986974 -2.684225 2.1730072 6.4550185 0.563039 -3.045282 -0.49664897 0.5078973 -1.018507 0.58729213 0.799226 -0.58003664 0.20628975 -1.2465959 -2.1621304 1.071673 -1.504811 -2.5654533 2.7874327 0.9759583 -2.6817317 0.02068181 1.0969194 3.4040213 2.0922203 -0.70981646 -2.1879218 0.0403049 1.7065834 -0.55894077 0.9433838 -3.9204893 -0.097149 -1.6049583 -2.863718 1.972964 -4.5373526 0.7837662 0.12374338 -0.28549767 -0.692117 1.7817454 0.49954847 -1.0244398 0.87006426 4.6270156 3.8623507 -3.509094 1.4554348 3.4859366 0.37990898 -0.13987672 -3.924721 -1.8026069 -0.98311806 2.9659634 2.2915819 -2.727109 1.3815441 0.41157073 2.3785055 0.095117986 1.481429 0.04226675 3.1294262 -2.1343014 -0.27984816 -3.785157 0.9041425 0.41150454 0.70844024 2.907418

Isorhamnetin 4'-O-beta-D-glucopyranoside is a glycosyloxyflavone that is isorhamnetin substituted at position 4' by a beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-L-glucose and an isorhamnetin.

-4.5154266 5.331538 0.69280016 -2.25124 0.54468894 -17.371931 -5.1322885 1.7566894 5.881471 2.3723285 8.078193 -12.086809 -4.3880615 16.94044 10.443807 -1.2426013 8.587975 -3.6309073 -23.533047 10.851154 -5.574029 -12.042561 -3.0375307 -8.427426 -1.8891313 0.20954129 -0.7695543 11.04308 -1.8991113 -3.9568582 1.2248399 -1.0693178 6.6875153 7.295458 8.286404 4.300743 -1.9544591 6.2761483 2.937993 -2.5008137 -5.4493117 3.0270562 -2.916387 -7.6564827 3.039205 -2.9458294 8.15575 -2.1617649 2.8290184 16.245949 9.048061 -1.6884309 6.6543765 4.731139 4.3670325 2.9701054 -7.940348 -1.0466893 -4.7191453 -2.597253 -2.7415624 -6.0147734 -2.6460857 3.7125554 -2.5341814 -2.0490055 2.4960783 3.9234488 -2.378257 1.7339989 4.224656 -0.28221393 -3.6855116 3.6466427 -2.6505795 -7.3920913 -13.863142 17.183569 8.144419 8.723433 -2.3095214 -8.748249 -2.1867168 0.8117285 3.5141747 -1.4516438 2.2821507 -2.2811344 13.861231 -6.4197497 -2.13765 -8.105379 -0.7437831 0.20937738 3.0876408 -1.2081116 5.4892917 2.050136 -4.6387405 -0.7982781 3.096538 -8.881717 -13.567125 -2.556373 9.744105 4.3468976 -0.005647473 -4.163988 4.1065087 -0.37117517 -8.257418 1.4807718 -0.82729757 -1.5534586 14.52378 -8.421156 -1.2452128 -0.10031991 7.4041452 11.087251 9.581207 1.8754934 -10.602512 -4.420891 10.538958 -15.30726 11.410275 8.793889 -11.873946 5.2521563 2.3089445 3.370204 -12.825124 6.5160007 20.38046 8.483239 0.7927379 -5.8142858 9.749893 14.419808 -7.7068844 -2.7513785 -0.78481853 7.392912 20.167116 -9.510756 -4.849222 6.5689692 -11.181364 1.905923 13.556068 -1.9272641 -19.473465 4.5007243 -5.049618 7.0924234 13.949725 4.6675115 7.9614067 -10.646108 -10.535051 1.1339362 -5.1417947 -4.2141824 13.656641 -4.5554233 23.111074 7.924221 -5.3523626 -4.7010593 3.812302 7.2037024 10.316479 -4.655889 1.0652128 0.15363541 9.435242 5.909702 -5.77221 3.187018 -0.4949409 -1.5576367 -13.352721 -3.9250302 4.8870125 -4.5361557 -4.2516522 0.3355394 0.87376595 1.1780803 7.7598443 0.27157032 2.0743804 3.7619324 -7.344583 2.8848648 4.3820734 -2.3083797 -1.2194133 -1.9052742 2.9572299 -8.596012 5.2438855 8.487154 1.4416921 -1.0790601 -3.7219458 -1.588529 4.538433 5.8139186 -1.88537 5.408328 -3.6307244 -1.9682688 2.3163621 4.406264 -1.8989666 5.8947325 0.6407744 -7.203869 1.2159793 -9.544114 -5.838419 2.0289435 -7.048997 -6.413936 4.97379 -2.4408243 4.2678223 -4.567358 4.263735 10.642021 3.7082932 -1.3965825 -6.279048 -0.37322542 2.297127 1.1496781 -6.0287633 -5.2352386 -1.0401136 -7.786403 -5.7352567 -0.6185468 6.25106 -0.5029286 4.312133 -3.7045004 -3.8572855 1.2258021 1.7651168 7.510423 1.8328052 2.8406959 -0.9098652 2.6502755 2.48151 -12.740956 -0.9396996 -5.323347 -4.283171 -8.603463 -3.91972 5.6746044 -7.2220273 -1.7875617 1.8546634 2.374491 3.8810363 5.303148 5.2220283 -3.0655868 -0.350505 11.885902 16.827417 4.6281347 4.7840047 2.5625925 5.71611 0.7678603 -9.192861 -8.853238 -5.8872194 6.3531847 10.491429 -9.157289 1.6969457 -2.1063585 13.285919 3.5797515 1.654 -0.99177504 15.392943 -3.0106661 4.8888664 -10.202382 1.4442327 -4.355709 6.037979 6.1848836

D-galactaro-1,5-lactone(1-) is a carbohydrate acid anion that is the conjugate base of D-galactaro-1,5-lactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a D-galactaro-1,5-lactone.

-0.9574417 3.0690553 0.103006676 -0.5635546 -2.3726218 -7.5385184 0.6900231 0.5923624 4.137811 1.7213497 -0.35206985 -2.141098 -2.601965 2.1266975 -0.03726116 -1.0713679 1.7902923 -1.6831329 -7.123416 3.2560387 -2.8716784 -5.896203 -3.2389894 -2.354509 -2.982906 1.3585149 1.6669583 2.7975695 0.52006316 -1.6956435 0.057558022 -2.0153432 2.2908616 4.0518994 5.741628 1.1799349 -0.54603237 1.838625 0.59620893 1.9484262 -3.9662538 1.7024269 0.09502566 -0.19415902 -0.97622824 -0.661204 0.64214516 1.0975946 -1.5079952 5.8170996 3.8881338 -0.69271433 3.7898421 1.1726198 4.4601226 0.96655303 -1.6670407 1.5408052 -1.1318556 0.28995806 1.851779 -2.084634 -0.788015 1.1987891 -2.621437 0.7531363 2.8502526 3.5136747 0.12380606 -2.6029046 0.57499063 1.8606956 -3.3785343 -0.093263805 -0.21890253 -3.4086056 -5.7448626 4.338733 0.6152659 1.6606593 -2.0997665 -4.407304 -0.6745733 0.6969982 1.6099551 -1.4821656 2.051115 1.2361683 2.499474 -1.277898 -0.32464868 -0.45299146 -1.3851749 1.84441 -1.9965206 -0.58337975 3.3551383 1.7562178 -0.5256406 -2.330154 2.651435 -2.2824051 -5.3586855 -0.37767145 3.2645414 0.767602 -0.8364755 -0.3665892 0.043561876 0.61995167 -3.1768692 0.97308093 1.0997252 -1.2774489 5.6316648 -3.2354293 -0.34903798 1.0029563 3.9932263 3.0303476 3.7418015 -0.98839134 -4.328258 -3.3536184 2.0739856 -5.783564 6.148684 3.3073423 -4.06157 3.0356276 1.1301284 1.691568 -4.1613975 3.7707374 8.384605 2.5333056 3.4371705 -0.67657995 5.665378 4.7828774 -1.2228417 -0.55388486 0.57933855 2.3199265 7.1287374 -2.774712 -2.1762545 4.4911294 -3.3042972 -0.30845526 3.4698546 0.39880466 -5.0921884 0.39941397 0.51155066 0.6715968 7.4079556 0.8577534 4.3916025 -2.6349537 -6.4754186 1.3813841 -2.3221612 -1.0233732 1.4953351 -2.505578 10.178502 2.907262 -4.972215 -1.6242516 1.9384029 3.5813649 3.6679366 -0.17005984 -0.9882342 -0.6022304 2.993072 4.2805257 0.29342026 1.190417 -2.1137693 0.23387073 -5.1787963 -0.5273702 -0.3525569 -2.4681647 0.95875525 -1.4583135 1.3655231 -0.35134497 2.8860185 2.4721982 1.7274908 2.7912848 -1.3345408 2.2004387 2.3384976 0.4327792 -0.14063123 0.28577703 -1.2823277 -1.7107149 1.7911613 6.1343017 0.5452962 0.9174393 0.6899757 0.13837892 1.5538578 3.1501408 1.0525446 -0.2608851 -1.3720086 -1.2680753 -0.30095562 2.1394715 -1.53425 -0.6406387 1.1246134 -1.5062106 -0.050370887 -3.0411243 -2.2219281 3.4384072 -1.4408768 -4.049473 -1.6215875 0.41803834 0.37774873 -0.4580269 0.84460366 1.9055729 1.4174886 1.1764185 -0.8047209 -0.18156008 3.2623181 -0.5472548 -2.2221653 -1.489616 -1.8555803 -2.6764402 -3.4342585 0.10451739 2.9817057 -0.47621515 0.877391 -0.19164062 -1.616365 -2.3011668 3.4463828 2.0264413 -3.0394163 3.3741894 1.336931 3.3442 2.0330615 -5.2620964 -1.2192261 1.3801303 -2.2331905 -2.0184078 0.4607159 0.47038454 -1.5626103 -0.46707174 2.068826 0.9654408 3.1117265 0.54955775 0.7375961 0.13221712 1.6672515 2.5061648 4.7524705 3.7381885 1.0760429 -1.3715423 0.80375886 1.700272 -2.3715005 -1.4602954 0.043456286 0.77628994 3.7678695 -3.5052788 -2.6953797 -1.449968 4.495537 1.6898825 2.2626662 -2.8029003 6.3058777 -0.8379708 0.030650496 -6.448842 0.47980008 -2.9111652 2.9883444 2.0906365

Tylosin is a macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups. It is found naturally as a fermentation product of Streptomyces fradiae. It has a role as a bacterial metabolite, an allergen, a xenobiotic and an environmental contaminant. It is an aldehyde, a disaccharide derivative, an enone, a leucomycin, a monosaccharide derivative and a macrolide antibiotic. It derives from a tylactone. It is a conjugate base of a tylosin(1+).

-1.9049318 13.322634 -4.6393695 0.47054145 -4.949028 -23.640177 -3.7157888 -1.6292844 11.681944 15.518798 7.293856 -8.529117 -12.857268 28.378708 13.189625 -1.1970567 17.572403 -8.612778 -45.384094 19.867231 -12.628891 -30.843779 -17.340935 -2.0129323 -16.52046 6.82066 -2.6948414 22.510513 5.089224 -18.079721 7.9224377 -5.827021 -2.4611278 19.049116 34.843845 -0.33811864 -10.080456 21.466173 -8.020229 -5.5485315 -15.4148445 11.383118 5.5897665 -8.779103 -1.3845404 -8.9172945 0.9429629 0.74440074 3.3404734 30.478233 15.127924 -14.079551 21.12239 -0.43482852 21.12624 6.9975357 -9.243633 11.083596 -11.738955 -0.48301816 6.6349564 -9.616698 -4.532191 23.73197 -9.281565 -6.0321703 8.79709 13.242474 3.955318 -15.675315 -6.3023505 3.8810363 -22.087309 6.9952517 5.991747 -11.077243 -24.783142 23.55129 5.2004323 13.505025 -17.54217 -5.7309737 -0.22590216 10.6619425 9.154643 -8.165603 12.495875 -6.7791457 19.592775 -12.960522 -2.2742848 6.6165333 0.99171805 1.0361772 -7.8752885 1.8119812 5.952817 6.641494 7.2541785 -12.252716 11.490983 -14.729658 -19.682253 1.3315227 18.321468 12.004479 -2.18561 -14.1189785 -5.419436 12.775042 -18.098598 4.95532 -2.2960286 -6.166416 25.33015 -12.82074 0.009316735 8.13662 16.20174 11.014838 15.435468 7.813108 -14.031915 -4.8875203 18.28808 -42.45347 32.395008 10.481011 -20.141357 18.031267 9.273305 3.012227 -28.243254 25.512493 34.691174 11.071885 13.616243 1.0574751 20.858418 27.42123 -12.138339 -2.6860535 -4.7630024 4.4135313 25.68495 -8.817858 -10.748908 23.279604 -22.675526 0.8233427 9.40175 2.5491965 -25.718658 7.193869 -3.8607533 1.3517838 27.227882 11.203659 27.010519 -14.711403 -28.665968 5.5333004 -15.6784525 -1.3920577 6.9791074 -3.551648 40.540874 21.342585 -25.349758 -2.2240608 15.691705 24.757769 8.307055 3.4985876 -6.293086 -5.8264384 14.670961 20.13925 -5.416982 0.8847244 -13.547129 7.3842807 -19.223948 -1.9858305 4.791953 -12.073298 -7.3472824 -0.9170763 5.5047503 -0.15921779 8.419034 11.070682 5.195151 7.856175 8.035989 4.498472 7.4170613 -0.8612715 5.0071216 10.642928 3.9828696 -5.9846654 9.361495 23.103233 11.383957 3.113483 -1.2704008 -0.806845 -0.54053223 11.064574 2.6917205 -2.464603 -5.7822704 -14.524881 -5.1209 11.245582 3.1638901 2.206047 0.14731157 -10.145766 -2.6865447 -9.742854 -2.1172223 12.1438055 -9.968067 -16.368732 -15.093754 1.9545748 5.2398276 3.3860157 6.984342 6.395756 8.298061 -3.269646 -3.5574393 3.1511192 14.687864 -4.68125 -20.794882 -17.584587 -9.155433 -2.3323922 -5.236518 -0.72242785 5.316532 0.5128485 3.5096486 -5.5292125 -4.8113427 -12.83824 9.456657 4.9425654 -8.453109 14.925085 11.065203 11.796387 7.575996 -20.4687 -7.736736 6.1368713 -15.614783 -3.775548 -8.924394 -5.5380397 -3.856686 -3.9894133 9.052039 -0.13099647 14.702255 2.2207804 0.825012 -8.0053425 -1.0739102 1.3225104 20.767677 7.6278486 -0.06784023 -4.110318 10.49841 1.6007687 -14.184899 -8.630411 -0.8036143 13.876629 11.950555 -16.300903 -11.431815 -7.1521025 22.97539 9.055381 -0.58906776 -13.203288 33.100918 -4.5124617 -0.6189497 -26.67059 0.78872955 -8.011427 5.917139 12.293186

All-trans-16-hydroxyretinoate is a retinoid anion that is the conjugate base of all-trans-16-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-16-hydroxyretinoic acid.

7.1042523 5.7444954 1.6873169 -7.358544 -6.6068673 -4.8272486 -7.2005596 0.65555483 -5.0999346 7.442298 13.838794 -6.4016685 5.7485847 7.3156137 3.341919 -5.610193 8.101259 -1.1041219 -9.312915 3.5138013 -1.7130451 -7.1843185 -5.326364 -6.8457456 -7.6141677 1.3601348 6.399539 15.598949 -2.8046181 -7.883884 -1.4272859 -0.32854748 -1.2179408 4.1663685 12.190041 3.3206363 2.4997113 1.8299178 1.4942303 2.632749 -0.22872995 0.1570419 5.032398 -4.5328913 -0.40184194 3.7682502 -0.096247286 -2.4463754 -1.8349731 -1.0340794 8.014656 -1.4113834 -0.53937465 3.6592562 0.34820166 2.602088 -2.2960606 3.1747565 -0.010521859 -2.2198129 4.353055 -1.3973293 -2.5277035 7.1234965 -1.8516792 2.5674982 2.222926 2.6576736 4.2230396 -7.0340443 5.4742785 1.2511184 -9.354196 -3.3604484 -2.5146906 -3.4387043 -6.9346952 8.6796875 5.3684373 4.8341947 -4.2616506 -2.8023531 -1.4556277 7.7851534 1.831624 -2.440719 -5.275283 -3.8551822 8.9155655 -3.356386 0.8017965 -0.4239024 2.7091436 2.904481 -2.376449 2.9205 0.9153874 -0.19374353 -4.5878205 0.6367474 5.1343207 -7.7547603 -5.4476743 -1.2608659 -0.97768724 4.4020762 -2.7169747 -4.1607122 1.9447304 3.7885866 -2.8528295 3.1231413 -7.1116014 -6.6170654 4.421891 -4.7374573 -3.244623 3.565991 4.2121696 9.458029 5.834399 -1.0404762 4.424883 -1.219202 5.246752 -11.595098 7.9522114 4.5064697 -1.6181484 6.091562 1.3385233 -1.3872485 -10.723843 3.8590212 7.106 0.9709415 1.406663 -1.1678201 13.104982 8.485439 -1.43305 0.95687133 0.62679297 5.4961915 4.7596555 -14.910133 -6.870987 6.39526 -1.9366026 -2.8029199 -6.073694 -0.354829 -8.130032 3.3846712 5.105112 -4.286235 -0.2577073 5.949287 8.553504 -5.230407 -6.693455 5.4707217 -0.7767926 -5.230199 0.8570564 0.00016829371 4.4372835 8.501273 -5.195794 -0.1265999 -0.0780627 9.373478 -0.4428836 3.9811928 -4.2248807 -0.55856735 4.2778053 5.403595 -1.5190383 -0.7189663 1.8509109 -0.76775104 -9.278034 -0.76569 0.81533915 -1.0357809 -7.6737247 2.4022546 -2.718753 0.56120217 5.958213 7.4467115 5.08356 -3.3023434 3.5344365 4.0190997 9.526811 -4.2069125 3.869345 3.067043 2.9165618 2.2327547 1.7362443 5.8263245 -1.4522601 -1.5834582 4.6711116 -4.1561317 5.081568 0.24055722 -1.4275242 2.5109546 2.8419318 -3.3449855 6.049169 -2.756417 0.6995115 -5.2436967 1.8729987 2.7351956 3.321269 3.3566356 -7.0538626 1.554346 -4.861495 1.6943692 0.24868442 1.5214525 0.55472744 3.2832546 -0.12643325 3.7401023 1.0655867 -4.507247 1.0806993 -2.8461037 -1.0535827 -4.7115583 -4.6141114 -7.7695365 -2.7023435 -0.12833597 -3.3956225 -1.7887928 -1.846701 2.7781808 -1.4236368 3.5401561 -4.0571995 2.2357314 2.6054668 2.6216345 0.064093366 0.66360873 0.10154667 -1.21393 5.0773168 -1.4515426 -0.56410146 -5.059274 -2.4437106 -4.090305 -5.5040407 -0.33388016 -5.0710597 3.6715298 5.275485 1.6964693 4.3143187 -2.0375602 -1.9565055 -2.1145866 2.0495937 7.1705456 -1.9099647 2.2153344 0.28551823 5.0705643 -0.020060405 -2.1356916 -10.50319 5.7459416 -3.6268663 -0.27450025 1.3335683 -0.63440204 -2.5232882 0.48892647 4.9063616 6.2833867 4.9116936 2.269588 3.4588552 1.9990541 -2.7266045 -6.6779323 0.21958295 1.5991877 3.0720837 4.152455

Delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside betaine is an oxonium betaine obtained by deprotonation of the 7-hydroxy group of delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside.

-5.2185926 8.728592 3.380337 -2.496294 0.59097457 -24.713926 -3.953297 1.8626448 11.331815 3.3894851 7.182825 -13.822619 -8.407253 18.942322 12.096252 -1.7700614 10.078049 -6.529615 -33.04336 14.605649 -8.311112 -17.956684 -7.1920094 -9.987782 -5.9907007 2.3848424 -0.44593763 12.039049 -1.2235533 -6.5286145 1.5622231 -0.95784575 7.938767 10.897041 15.049915 4.6055593 -4.4934115 10.10707 3.9307013 -2.7198656 -10.8879795 2.9766543 -4.1088037 -6.9770746 2.2544017 -1.3795968 7.995553 0.9591911 3.0935473 24.60572 11.278701 -2.3993988 10.322885 4.5005736 10.489189 3.4304795 -10.105992 3.718496 -5.11956 -2.675971 -1.7014153 -9.284642 -2.515764 4.567235 -4.387668 -2.1719964 4.447157 5.5896997 -3.8734994 -1.6746424 5.79184 1.8019296 -6.620633 4.5932045 -2.5586522 -9.639924 -19.709063 21.586695 7.4903817 9.159443 -4.853038 -11.481829 -3.4638646 1.961505 5.6237116 -1.6072915 6.6877575 -0.35724276 16.398016 -8.393393 -2.4720333 -8.79047 -1.8270284 0.34359843 2.987033 -3.487313 8.510504 4.0801353 -4.508962 -1.6470807 7.1783466 -8.758793 -18.438967 -2.3201506 13.440027 5.2917385 -0.88292134 -1.1612157 4.991698 0.8117564 -10.484903 3.7429578 2.3495004 -2.5215569 20.334438 -11.860602 -4.5581565 1.0911325 12.066182 13.943052 14.156038 2.6023188 -16.084515 -6.2510304 12.437642 -22.348223 16.811808 12.026373 -16.702362 7.628318 0.67762893 4.360442 -16.987066 10.754973 29.815327 11.290715 3.329 -7.7116084 16.112518 19.413525 -11.741957 -2.4607596 1.6813774 8.300333 28.873034 -12.384111 -9.069947 12.369849 -16.222376 2.8329868 18.115086 -0.5248524 -23.145967 5.2839937 -5.003319 9.704667 21.378855 8.42646 14.347299 -11.8654175 -15.876233 2.178854 -8.693131 -3.993012 15.666563 -5.0887113 33.75996 9.499676 -7.7132916 -4.2241554 5.948802 10.709097 13.512512 -6.6270456 0.15548773 0.88026035 14.480686 10.503156 -5.899556 3.9108622 -6.2311716 -1.1393855 -17.8619 -3.9333227 4.943723 -6.0201507 -2.0099669 -2.753763 1.7550795 0.23078373 10.314919 2.9150789 3.0840774 7.156371 -7.607622 5.9551835 4.815557 -1.5166214 -0.6304622 -1.5851079 3.6815429 -8.591199 7.6235757 12.861408 2.5288994 -1.4375013 -5.77435 -1.8869368 3.6596427 8.09625 -0.06341767 5.2413282 -6.8277583 -2.9655359 0.21915968 6.874979 -2.4627538 6.3235393 3.4293993 -9.778612 0.1684833 -10.460552 -5.520525 5.660447 -8.220075 -10.235476 0.7412284 -2.283112 6.74799 -4.0591283 4.123881 10.859354 6.4080343 -0.36471662 -7.849426 -0.8134886 7.595348 1.2410625 -10.431204 -7.3445992 -2.7742531 -10.344312 -7.3302126 -0.659481 10.365572 0.4549405 4.8827615 -6.487148 -4.4200244 0.5367524 4.1910524 9.704833 -0.7371955 5.392132 2.6856656 6.449533 2.2740533 -18.162313 -4.2681565 -3.8282955 -6.354409 -10.374784 -2.5362234 5.6420913 -6.946423 -3.5549395 5.5047746 3.6721578 7.612952 4.406115 4.932271 -2.0057113 -0.67457294 12.616295 22.806103 11.433575 4.4439993 -0.6556051 8.558249 3.4084547 -7.747171 -10.599008 -3.920473 5.7277827 15.425683 -12.310613 -1.8260307 -4.658283 18.228104 5.800728 2.366815 -3.045839 21.563177 -3.5909376 7.2772193 -15.272727 0.9440894 -6.305799 8.794628 7.0442033

2-oxododecanoic acid is an oxo fatty acid that is dodecanoic acid (lauric acid) which is substituted at position 2 by an oxo group. It is an oxo fatty acid, a ketone, a 2-oxo monocarboxylic acid and a medium-chain fatty acid. It is a conjugate acid of a 2-oxododecanoate. It is a tautomer of a 2-hydroxydodec-2-enoic acid.

1.2688435 2.51857 0.69939536 -3.2930045 -0.17789915 -3.3480616 -1.1607993 3.3870077 -3.6060665 2.5720167 2.4401376 -5.254212 1.116959 -2.7932577 -1.436355 -2.955978 -0.13967821 2.389939 -5.3318586 0.085007966 -2.871208 -3.5556264 0.108088836 -7.7972136 -1.3229445 3.854349 1.1202468 4.3937836 -3.5251102 -4.287531 -0.6235389 -3.0268652 0.25256416 4.183223 2.8453972 3.927909 -2.4907057 7.5607486 -0.15529262 6.231023 -2.2188542 -3.2313912 0.29290545 -1.0854235 -5.993443 0.62094456 -1.2511963 1.7780976 -1.044435 3.3629258 4.459508 2.2107956 2.6144114 3.8783107 2.893201 -2.6000428 1.1193379 -1.3612945 0.8312035 -1.5328621 -0.69014347 -6.1194563 0.8685054 6.4558687 1.412788 1.2192031 0.3279526 -0.5153645 2.0155406 -0.24902955 0.9987265 0.33812064 -3.7507305 2.3853335 -1.241839 -1.0799289 -1.3901174 1.995847 0.7269157 1.1657674 -3.9630773 -2.5889413 -0.020614102 4.2333145 1.9684027 -1.2587698 0.8359218 2.0104482 5.2854586 -2.5420318 1.3354062 3.759821 2.8533573 1.0693789 0.108495295 -0.15466535 1.699457 -1.3300279 1.4536452 2.6313746 2.9626346 1.7136214 -3.416549 -1.183926 -4.557654 2.3169613 -0.09014822 0.6589423 1.4350575 5.311084 -1.5828226 2.3635075 -4.969805 -1.064527 0.6165409 -0.443329 0.71183634 3.3082974 3.0561051 5.120361 4.7931933 1.629988 -3.6217945 -1.2160095 1.0844035 -6.4164443 4.611341 5.9015646 0.55711544 3.2730181 6.316459 -2.8565528 -3.8278852 2.7780979 4.3110814 -0.61844206 2.2188725 1.603242 8.87088 0.22605519 -3.3178482 0.7147114 -0.74945503 3.6560311 6.668885 -8.9668865 -3.338157 5.4814005 -3.3364637 1.7160734 1.2464075 -0.44157386 -4.466992 1.2857829 -1.8908165 2.0162559 5.1824503 5.3255982 7.9659243 -0.6265944 -7.056753 1.6313577 -2.73396 -4.316661 3.503201 -1.0017914 4.9717436 5.6408963 -3.7724197 3.4373815 1.9536209 4.935909 0.3204409 0.93014115 -1.1412896 -0.2646038 8.020992 4.186659 -6.4475527 -7.5885167 1.9833202 -0.30334133 -4.0562663 1.2354313 4.189195 2.3827667 -2.911461 0.6283897 2.4331696 4.193745 2.2887437 6.953959 -0.11920184 -0.722933 -1.1298938 0.9866018 1.8913498 3.9110591 2.747815 0.29279104 -5.119494 -0.95173424 1.5670218 3.1321263 -0.29169968 -4.2312684 1.7207806 0.56319296 1.2806411 1.7586932 -1.4883461 0.19159043 3.40322 -4.674209 2.633911 -0.92028105 -5.1219044 -2.0380864 5.4499173 -1.7856538 -1.8046862 4.2792873 -4.0745015 3.3509073 -10.2405615 1.7043247 -2.4411364 1.4879816 -3.869977 3.6873188 0.40614903 1.7685091 -4.0986013 -2.966276 0.5671313 0.9074512 5.752568 -0.4234616 -2.8810818 0.09390566 -0.38168466 -0.86041284 1.3266374 -0.6789563 1.3673624 -0.75047135 1.3891395 -1.0385659 -3.0585716 2.9755151 4.362328 -0.20689465 -1.6297665 1.5800371 0.25006267 -1.3486472 3.8066428 -3.584831 -3.0211906 -3.0974078 0.7890018 -4.7274866 -0.9373653 -2.9312563 2.0147152 0.40606087 1.168808 -3.62849 4.0653014 -2.3955026 -3.114162 -1.2391777 1.9742963 2.6325002 0.6197075 4.275654 -2.9664493 -2.3570147 2.3923726 -2.1977851 -3.602798 0.033430584 -0.3384275 -1.9987056 3.874378 1.4402262 1.4741385 -0.09705822 3.1367455 2.7074718 6.164226 0.71074665 3.1989698 -0.4932211 1.4715314 -4.4053597 3.3092575 -0.43709177 3.6135883 3.5228035

Nicotinic acid is a pyridinemonocarboxylic acid that is pyridine in which the hydrogen at position 3 is replaced by a carboxy group. It has a role as an antidote, an antilipemic drug, a vasodilator agent, a metabolite, a B vitamin, an EC 3.5.1.19 (nicotinamidase) inhibitor, an Escherichia coli metabolite and a mouse metabolite. It is a pyridinemonocarboxylic acid and a pyridine alkaloid. It is a conjugate acid of a nicotinate.

-1.8682258 2.5531533 -1.6302207 -1.3720753 0.3885677 -3.4882042 -3.493659 2.168664 -1.1005282 1.341274 1.1787437 -2.0378044 0.5072675 1.7443377 1.8465149 -0.6492512 0.4278627 0.71151114 -3.40289 2.0860882 -2.2529178 -0.8567538 -0.006262267 -2.745256 -0.17045076 -0.39055207 -0.8721474 2.4880233 -1.5414562 -2.883863 -0.34916493 -0.70491546 1.9228295 1.8267504 -0.30134735 2.28843 2.3518136 0.9169808 0.5990852 0.78052074 -2.06099 2.0743506 1.1340859 -1.0321507 -1.758119 -0.9782872 2.901297 -1.3078079 -1.185858 0.97624147 2.9763258 -0.2303659 1.7981231 1.3498005 -0.49620324 -0.4180991 -1.518607 -1.9173086 -1.8330517 -0.2680753 0.40440607 -1.60207 0.58048517 1.2248412 -1.6509781 1.12465 -0.32456517 -0.254054 -0.06343073 0.8937081 0.035416126 1.8802578 -1.5612901 -0.36272818 -1.5854322 0.11812806 -2.8708794 1.1295522 1.7037601 2.8430195 1.1482961 -1.1133868 1.2735337 0.117685474 -1.0450113 -0.8103584 0.6933494 -0.7058492 2.3147967 0.036249474 -1.7392392 -2.267755 -0.053288355 1.0995235 0.30422664 -0.110551685 -0.32183498 0.022494964 -3.1172824 -1.3386178 -1.6521302 -1.0270877 -1.8145866 -2.0748894 0.9666165 0.061006814 -0.50696695 -1.6987247 -0.41563255 0.7218204 0.062313862 -2.2670252 -1.7168607 -1.7987131 2.259579 -1.583874 2.464232 2.3009338 1.2158953 2.2767475 0.40310484 -1.1019971 -2.3532495 -0.7203939 2.984406 -1.7686607 3.0661795 2.3110247 1.042215 0.060445126 1.9161768 1.7966611 -3.678954 0.88527375 3.002891 1.6588206 -1.0245731 -2.6735365 2.1775866 2.7778625 -0.3163769 0.43435657 -0.08966544 1.3657593 3.812443 -4.678641 -0.6360283 0.6559931 -3.3749418 1.2715157 3.6108425 -1.9721099 -4.5481257 0.40210196 0.47090155 -0.37600908 2.1495454 -0.27285194 1.4238671 -3.1028478 -0.56520426 -0.22890936 -1.5535495 -0.9243822 1.2876115 -3.1151834 4.891005 0.94245857 -1.8314683 -1.3780308 -0.2234408 -1.8921932 3.507284 -0.19011688 1.064433 -1.7558079 1.9356381 0.5167121 -1.581445 -0.6116933 2.8410938 -0.9661739 -2.5279882 -0.50485235 2.6710992 0.14931776 -3.1903734 1.1456375 -1.1994537 0.12740156 5.1813197 -0.66129035 0.04942792 -0.70107675 -2.2937179 -1.4766088 1.5589198 -0.47822303 0.0197167 -1.3317177 -0.09346766 -3.47065 0.18198906 2.2477922 -1.0050025 1.9282207 1.831192 -0.30922782 3.729517 2.7271514 0.27383167 3.1562946 1.4556228 1.3800429 2.7446294 0.3818249 -1.8362123 0.7756251 0.5327681 -1.1064627 1.0871413 -3.1919613 -4.1561418 -0.7840108 -2.825107 0.73769546 1.7452049 -0.2978072 0.6024531 -1.4741399 -0.62583166 3.839598 0.34639066 -1.2416898 -0.2024917 1.3881252 -1.2205236 0.31406268 0.3314254 -0.08315482 -0.16105898 -1.9237978 -2.5253496 0.6331942 -0.026425242 -2.0539267 2.9590526 0.88789064 -2.6037478 0.08834872 2.1703372 1.9950677 1.5498207 -0.90843964 -2.0205605 0.86106837 2.140434 -2.2604685 -0.028051823 -2.1150882 -1.1304194 -0.7896254 -2.2210808 1.3328767 -2.6607547 -1.1561642 -1.0168165 0.032382518 0.60465896 1.3151017 0.28747416 -0.0021522045 1.7978314 4.215478 4.522121 -2.2620566 1.0556173 1.4279017 -1.3847594 0.2643498 -1.9718243 -2.0576124 -0.52613974 2.4512634 1.7888238 -2.0595148 1.7179881 -0.8687167 0.35406595 -0.870979 2.7029653 0.7648313 1.8687947 -1.306809 0.2161687 -1.8194057 0.87972295 -0.15621349 1.4338119 2.1992764

1'-hydroxytorulene is a carotenol that is (3'E)-3',4'-didehydro-1',2'-dihydro-beta,psi-carotene which carries a hydroxy group at position 1'. It has a role as a bacterial metabolite. It is a carotenol and a tertiary alcohol. It derives from a hydride of a torulene.

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DY-636(1-) is an anionic C3 cyanine-type compound having indoleinine and tetrahydropyrano[2,3-f]pyrido[3,2,1-ij]quinoline substituents at either end. It has a role as a fluorochrome.

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Violaceinic acid is a pyrrolecarboxylic acid that is pyrrole-2-carboxylic acid which is substituted at position 3 by a 3-hydroxyindol-3-yl group at at position 5 by a 5-hydroxyindol-3-yl group. It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a monocarboxylic acid and a pyrrolecarboxylic acid. It is a conjugate acid of a violaceinate.

-4.2744026 6.3557105 -4.25213 -0.82430756 2.2064824 -9.842368 -5.571276 3.6416423 -2.2585845 -0.960894 3.554586 -6.9619555 3.3855686 12.31688 7.09041 -1.5715306 5.4095354 3.6666162 -12.223367 7.3370967 -5.0941887 -4.8472724 1.7103832 -8.530572 0.57011974 -2.4208758 -0.99892 7.676685 -3.9478524 -4.2120786 -4.2167053 -0.9459876 6.1251693 4.4784207 1.413026 7.339006 1.9753877 3.7186713 0.37216672 0.061650917 0.7600645 2.303324 0.024750397 -7.704354 0.45859873 -2.184828 9.7947 -2.5367484 1.6192211 4.6873417 6.7501354 -0.721229 3.413549 5.8793697 -3.6538305 -2.653816 -6.1156874 -7.781386 -5.636314 -0.48482454 -5.0677447 1.1750067 -1.3502978 1.6843809 -4.4271703 2.9631135 -3.3664882 3.5335832 -3.107165 3.5319953 3.361792 4.055667 -2.1036608 -2.978045 -3.2594085 -3.7355385 -7.9206085 9.19051 10.203878 13.26351 3.8482533 -4.7495837 1.5864853 2.5830455 -3.5224628 -0.35760677 2.3479993 -3.220002 7.17457 -3.3348963 -2.799 -5.581618 -1.7787825 1.5256295 1.7606177 2.6359544 -1.6368346 -1.0622021 -10.099198 0.15673065 -3.6302352 -7.1947575 -9.6294 -4.2796526 8.600104 -0.46736878 2.2111392 -5.586246 -0.041535787 0.92292315 -1.4416108 -6.9696217 -5.1879826 -2.1858582 10.736828 -7.1259236 6.631159 -0.24223022 2.7782454 10.718165 4.5580916 -1.364315 -10.5074215 -2.8227975 12.317132 -7.325521 7.601002 6.0449424 0.059751987 3.611061 7.9994855 -0.8625528 -12.627652 1.3001584 13.348514 6.1389627 -3.350135 -9.55407 4.866838 12.540901 -5.532343 -2.8071716 -0.34413388 7.85246 13.553266 -6.721756 -2.1321504 0.7025518 -9.334136 4.2692986 11.124652 -2.6872494 -21.868418 2.1021452 -1.4079858 -1.4552248 9.075988 -0.63046414 -0.11142342 -12.36568 -0.76818335 1.9874846 -4.705359 -4.688574 7.8795533 -7.6961813 11.7945 4.140976 -2.3693073 -5.419649 -4.4405985 -1.899125 8.756071 -4.4941583 5.246974 -3.64977 4.129995 0.48852473 -2.9949543 2.76402 10.922158 -4.153019 -6.5994024 -3.4073453 7.8822894 -5.5106287 -11.044571 5.748419 -1.5604316 -0.690161 12.559841 -1.0314897 -0.20007503 -2.1721475 -10.447883 -0.9352663 7.9151497 -3.843317 -2.9178283 -3.6424124 3.2038631 -13.864102 4.7992735 2.279844 -1.0369617 3.170701 1.6300842 -3.4485743 9.025274 3.751352 -0.8710517 13.607875 1.6788098 0.67882216 11.587868 0.7689698 -1.9244704 4.1595244 -2.3229704 -4.217277 1.8268393 -11.0606 -7.420815 -4.902856 -10.921164 -0.948558 7.178534 -5.766998 4.1862316 -6.9559164 1.9462324 10.387675 3.9893668 -2.888938 -4.010053 -1.2538738 -1.2552744 0.98453754 2.8956854 -1.5442189 3.3620408 -9.534697 -7.0913196 -0.1881812 0.4614375 -6.293373 4.8833146 1.3484321 -3.1019514 4.4978666 5.214381 7.067191 3.1581237 0.04256283 -6.1470556 -0.24322878 5.613724 -9.51549 3.1344707 -8.347263 -0.5955643 -6.0688024 -10.877971 4.311166 -12.295592 0.33474815 0.18612315 1.1348901 1.5125744 3.623274 3.5751364 -0.62309635 0.51759696 15.062911 12.175665 -4.8287644 6.4342413 6.5123878 -0.015731279 -4.328512 -9.782333 -10.158135 -6.437224 8.675055 5.294939 -7.742109 4.135621 0.14646222 8.784636 -1.9686015 1.6283629 1.2014812 9.705709 -4.033685 2.2506106 -3.8819714 2.6447728 -0.7648324 4.080119 5.2565

(11Z)-18-hydroxyoctadecenoyl-CoA is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-18-hydroxyoctadecenoic acid. It is a long-chain fatty acyl-CoA, an omega-hydroxy fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (11Z)-18-hydroxyoctadecenoyl-CoA(4-).

6.702455 22.818016 5.8682175 -10.689518 7.6335664 -26.549229 -4.0327134 18.235153 2.5061166 16.11001 17.525442 -18.009695 -0.36469752 7.578406 5.356018 -10.541013 7.770117 3.6510496 -38.28975 13.974675 -21.369543 -19.006933 -19.45517 -24.249565 -17.951 12.444729 4.82611 23.731667 -10.558051 -16.734838 0.5606215 -2.8142557 3.363665 18.923323 24.813057 11.302137 0.68510944 27.59062 -1.475488 6.8983583 -13.02254 -5.601117 -5.440866 -8.673739 -25.344168 0.9606564 5.730283 2.8918774 -3.101496 14.12169 23.602634 2.1095207 16.280855 14.2210655 20.391193 -10.419194 2.5862787 -0.8270315 -7.03634 -15.741474 3.3339746 -18.416903 11.318195 24.16279 -1.281238 -1.1382585 5.0346613 0.9507884 7.5889106 0.8425821 1.2411686 6.415949 -22.862137 12.95472 -1.9005 3.3391452 -18.138123 14.265232 6.918537 6.605215 -12.390341 -10.137759 -0.14265661 13.316043 3.0594547 -2.1594684 13.899031 8.050953 23.841208 -14.982479 -3.0173812 2.093143 12.78828 2.191525 -5.900114 -2.496902 14.664683 -2.397659 8.946395 8.178517 13.3748865 12.132259 -15.651214 -2.3039634 -6.476128 1.5666515 2.803912 1.8295022 11.417512 26.897076 -20.777422 0.06660515 -17.481691 -4.4707146 14.164624 -3.7763302 -5.116282 4.749023 16.404045 20.706755 25.174417 1.6685678 -28.291632 0.027650326 14.123511 -31.814045 32.611088 21.942535 -4.9504933 25.28055 20.161507 -4.700255 -19.682993 21.110207 31.538656 -1.9838867 10.935602 1.7775121 35.685814 16.672112 -6.4748335 -3.931467 6.212334 19.821173 33.93692 -32.669834 -11.118808 33.432858 -30.496578 4.7716136 18.418392 -0.6004861 -28.148832 6.2960553 -11.277028 9.007138 23.176544 27.426882 34.218487 -12.610342 -21.152945 3.0614703 -25.671227 -14.134676 13.956356 -9.50098 33.116062 18.324284 -17.907045 2.9262795 9.243683 16.34137 11.746791 -6.0690627 -0.13475487 -6.5793204 32.912056 11.910139 -10.406126 -11.199465 1.7479559 -2.0285065 -9.632974 -1.1519642 20.094961 4.9850407 -2.5670943 -4.735463 6.145891 3.7878008 16.989588 19.901773 1.5024463 -5.1595984 -4.8975625 10.375443 3.8533757 1.0565598 1.3628691 -0.48000255 -11.954812 -10.5659485 15.198738 17.85975 4.7314053 -2.6675673 2.486624 -4.3428397 12.107805 12.491263 1.7797331 5.3557057 3.8934226 -3.940944 1.8829968 9.869091 -9.892628 7.244459 18.85849 -4.70605 -6.1420517 -3.93217 -11.618282 11.800318 -28.249256 -8.441169 -9.882795 2.1841443 -1.9830681 2.9893599 0.053357266 13.145376 -10.232164 -7.495465 -1.0180001 1.9327587 25.183485 -3.7709458 -6.8701043 -5.34927 4.483999 -2.627657 0.0536266 -7.0532966 13.825996 1.2695925 2.2867498 -10.701484 -6.5127506 5.545685 19.009722 6.872206 4.634659 2.7779818 -0.65421844 5.2455997 9.269439 -26.173473 -11.141373 -6.051556 -2.694549 -13.8258705 -5.423823 -4.797817 9.753866 -4.047265 10.892148 -1.5823531 14.055914 -8.900957 -4.651536 3.9103749 13.16296 -0.957474 22.009684 15.453866 -6.0632906 -15.817536 4.9416833 -1.4783427 -2.6048286 -5.8389773 -10.180869 -1.6963965 18.222279 -7.2945123 0.43748638 -7.338882 14.3417015 0.14538357 18.194769 -3.0842397 18.188025 -5.2298594 5.500417 -20.585875 2.1768641 8.344255 9.602035 10.409081

Olivetolic acid is a member of the class of benzoic acids that is salicylic acid in which the hydrogens ortho- and para- to the carboxy group are replaced by a pentyl and a hydroxy group, respectively. It has a role as a metabolite. It is a monocarboxylic acid, a member of benzoic acids, a member of resorcinols and a polyketide. It derives from an olivetol. It is a conjugate acid of an olivetolate.

-0.53449374 1.378353 -0.3029657 -3.289391 0.6010812 -4.096361 -2.4807928 2.8595684 -1.8626759 1.1985711 3.5878475 -6.137209 1.9019988 4.3430057 3.3088598 -1.0340114 2.7548056 1.1269373 -7.2729735 2.4186463 -2.828344 -5.4466395 1.0910234 -7.023719 1.1405281 0.83462125 0.55804807 4.802214 -3.3335867 -2.6219783 -0.11637953 -2.054286 1.6527947 4.0297213 1.2833204 3.9185774 -0.1337583 4.0230746 -0.07697819 1.5366488 -2.624943 -1.0602331 0.6701129 -4.1633453 -1.5732418 -0.074628025 3.2178123 -0.5809446 0.7534495 5.5578227 4.090754 1.0604157 1.8414959 3.4988148 -0.2934928 -0.09977773 -2.9014616 -2.4902263 -0.75045705 -1.6438386 -2.1388433 -4.495549 0.29734522 3.7584627 0.78847724 -0.00750573 0.25687486 0.23266841 -0.42725462 2.4180398 2.58666 -0.45269117 -2.4005163 0.28896993 -2.0397964 -2.4770737 -3.6091666 5.3805003 4.4727645 3.8195987 -0.31910264 -2.521546 -0.21690466 1.6985074 1.1387064 -0.9194733 -0.12908256 -0.27919883 6.7285156 -2.1970637 0.13634466 -0.19303751 0.6686802 0.123706624 1.1892444 0.86728615 1.4311832 0.33098474 -2.3625407 1.2047788 1.7253113 -2.8127072 -5.306308 -1.1807463 0.07171931 1.4219471 0.021722324 -1.519936 0.9736273 0.75720906 -2.2059348 -0.3305846 -2.9689066 -1.1298231 2.8393295 -2.5337095 2.0463026 0.8466387 2.084562 6.054161 4.1089087 0.45220637 -3.597899 -1.8333193 4.0233145 -5.148272 3.907493 4.7045765 -1.1013542 2.1497734 4.523782 -0.092864275 -6.219928 0.87232023 6.8487124 2.7244384 -0.15166652 -0.5804295 7.1585073 4.21287 -3.7406542 -0.38042808 -2.0875154 2.3746915 6.756263 -7.8370056 -2.4094527 1.9191803 -4.952616 2.1313963 3.89438 -1.5809155 -8.430436 1.8328072 -2.4992063 1.9528996 5.4448028 2.8603008 2.9454105 -3.874024 -4.2299113 0.05529481 -1.4889168 -3.4492505 5.21739 -2.1644301 6.483034 3.7207358 -2.397805 -0.58403385 0.9612151 3.6735876 3.5246148 -0.38412166 -0.10686874 -0.2148991 5.654098 2.7682831 -4.110273 -1.455132 3.5323398 -1.464479 -5.7447486 -1.0024676 4.072181 -0.40853906 -3.4697278 1.4096622 0.51349074 3.2173793 3.3729653 3.030819 -0.08164853 0.49522203 -3.7528307 -0.40978968 1.9485469 -0.0343194 0.440981 -1.2504361 -1.1592056 -4.1705103 1.5212525 2.3663802 -2.2768004 -2.031766 0.66634667 -1.417222 2.813539 2.2362602 -1.4255539 3.084106 1.6082864 -2.3126163 2.8401852 -0.42758018 -3.0544305 0.7554146 2.60081 -2.7968826 -0.4454545 -0.48280907 -4.996313 1.777014 -7.286622 0.085497595 0.9362542 -0.52198875 -0.96815103 -1.9249341 2.2421782 4.706089 -0.4761304 -2.8567739 -1.2982837 0.5055223 1.3723131 0.6304377 -0.492469 -0.8426542 0.3789509 -2.4127998 -1.3210105 0.05781889 1.9579343 -1.307776 2.391583 -0.34950644 -1.7599508 1.9716283 2.7737613 3.132743 0.23579833 0.97100794 -1.6333455 -1.7561706 3.1233249 -4.14544 -0.53233445 -4.343936 0.32025197 -4.357534 -3.350432 0.5357135 -2.6750295 0.15890257 1.3620774 -0.7154198 2.0787268 1.3133198 0.6016765 -1.6264879 1.0478897 6.62012 3.796639 0.10487054 0.42476636 1.7390225 1.8228238 -1.3486282 -4.558396 -2.5403194 -2.0809438 1.9988627 4.923134 -1.9615389 2.8170817 -0.53246343 4.1737585 1.2924799 3.2402244 0.4467235 4.0929523 -1.401043 0.99270266 -4.5186896 2.6151662 -1.8539634 2.6239974 3.5252392

Violaceinate is a monocarboxylic acid anion that is the conjugate base of violaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a violaceinic acid.

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Isogeraniol is a homoallylic alcohol that is 2,6-dimethylocta-2,5-diene in which a hydrogen of the methyl group at position 8 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a homoallylic alcohol, a primary alcohol and a monoterpenoid.

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Rebaudioside M is a rebaudioside that is rebaudioside A in which the the hydroxy groups at positions 2 and 3 of the beta-D-glucosyl ester moiety have both been converted to the corresponding beta-D-glucoside. Found in very low concentraitions in the leaves of Stevia Rebaudiana, it is more than 200 times sweeter than sucrose. It has a role as a sweetening agent. It is a beta-D-glucoside, a tetracyclic diterpenoid and a rebaudioside. It derives from a rebaudioside A, a rebaudioside D and a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp.

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Alpha-santalenoic acid is a sesquiterpenoid that is (+)-alpha-santalene in which one of the methyl groups attached to the C=C double bond has been oxidised to form the corresponding carboxylic acid. It has a role as an insecticide and a plant metabolite. It is a bridged compound, a sesquiterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a hydride of a (+)-alpha-santalene.

2.6124237 1.473032 -0.8217714 -2.8132422 -3.0750477 -3.5340092 -1.6915103 2.3927758 0.9034409 5.958457 3.6749218 -3.9401073 1.0845846 2.5249658 1.5609838 -1.7336843 6.738131 -0.75220454 -8.079359 1.0773364 -0.8483021 -7.2485056 -4.135939 -2.3943973 -4.710067 0.7466159 2.2129226 9.374642 -2.2012281 -5.4772854 -0.64963746 0.3685698 -0.6895111 4.10866 6.2618427 1.2894366 -0.8301784 4.6562285 -1.9316233 0.17266199 -1.7789396 1.2224482 4.5332503 -2.9797919 -3.1785805 -0.1040533 0.11130546 -0.2792827 -0.91091883 3.8135498 3.7605934 -4.060139 4.3894944 0.71337545 2.9942627 3.2715623 -2.0185454 2.4566498 -0.8970074 -1.6357069 5.089197 -3.977381 -1.1615148 8.449889 -4.2515287 -0.7548098 3.0042903 2.708728 2.6673543 -1.620209 -1.2384905 2.4749134 -7.4316254 1.2586435 0.8342921 -1.9386959 -3.3071728 2.7363422 2.184754 2.6108282 -3.3327773 -0.58852124 -1.1401906 5.361821 0.87769425 -3.8544426 1.5916703 -1.4663854 4.8388166 -2.0397666 2.159525 1.33258 0.9346492 1.4711291 -1.5312407 1.8750371 1.6668333 -0.27048954 -2.0169353 -2.6647704 2.1850038 -4.4687147 -5.037393 -1.1987704 1.8491544 3.6677086 -3.6326098 -4.7251825 -2.2196498 5.650271 -4.370724 2.1984925 0.0048997104 -1.7765977 3.0092094 -3.0518973 0.21405339 1.0883259 2.8904264 6.4710484 2.7933831 0.9877189 -0.20124543 -0.65090746 3.1285849 -7.8783407 6.824549 3.2202814 -2.8573294 5.8087063 2.789446 0.036761116 -5.5203724 3.535946 5.637395 0.40307957 2.0029674 2.6448047 8.291276 5.289621 -3.7434237 0.2998088 -0.37273502 2.4305277 2.7015185 -7.625573 -4.5654426 3.5876307 -5.1309342 0.3883865 -2.237888 -1.1109436 -5.828539 0.7134465 2.922321 -0.91841984 5.0101957 4.570051 6.2418933 -2.8372545 -7.151722 1.5447927 -2.666529 -3.7709343 -5.262449 -0.76901877 6.5475645 5.1071444 -6.70999 -1.2849588 1.108913 4.5239043 0.42730218 1.8752471 -2.5631099 -2.2137246 3.9004526 6.627942 -2.0253134 -0.75861084 -0.6017768 1.4323449 -5.6742153 -0.055993095 3.4722264 1.0182108 -4.6122723 0.15305623 1.9692277 1.6310563 4.4839897 5.580234 1.8164685 -3.2854044 2.87775 1.5999126 5.166168 0.6420673 2.2645748 2.4938781 -0.116173744 1.0143479 3.05127 5.0900416 0.46982238 0.24574187 3.4914577 -0.9687172 2.5097005 3.1379344 -0.6611123 0.97768074 -2.0951467 -6.256853 2.967273 0.48666504 0.54409516 -2.196667 1.9133878 0.6022555 1.3079401 -0.6123286 -4.0222025 2.073355 -3.5229862 -1.1920326 -3.0247102 2.0976105 0.7274929 3.9012916 1.4918205 1.2503382 -0.87697995 -2.0578418 0.6739902 2.2979844 3.7091527 -1.392314 -3.076393 -5.8386073 -1.7206386 2.413715 -1.8412708 0.6061456 -2.7246442 -1.9159104 -1.5654333 2.0070775 -2.1148782 -1.9097406 2.7854598 0.6856605 -2.9467356 0.85147846 0.50426275 2.740207 3.6640198 -2.704956 0.18677917 0.2286833 -2.5462475 -2.7533622 -2.3787274 -0.37039152 -1.7459877 -0.6747894 1.5937963 -0.9748509 2.7822585 -2.7895536 -1.8356917 -0.67695016 0.070864856 3.8728495 3.670328 0.76639974 -1.7938124 0.4959402 -1.2260797 -2.509174 -5.688776 0.8279915 1.083528 -0.43244064 0.4360363 -3.4181015 -4.993452 0.032432042 6.646142 2.8625767 4.220141 -1.5993416 6.7787685 1.4338663 -2.8737538 -6.0668354 2.8550868 0.30308077 3.2418094 3.046347

N-(indole-3-acetyl)-L-leucine is an N-acyl-L-amino acid that is the N-indole-3-acetyl derivative of L-leucine. It is a N-acyl-L-amino acid, a L-leucine derivative and a N-(indole-3-acetyl)leucine.

-2.4435341 4.3911967 -1.2515687 -3.8418703 0.36014926 -7.403596 -2.7794201 2.9978151 -3.555284 0.4664275 2.1510317 -5.4763775 1.6237363 3.3396175 1.9260414 -2.2555535 1.3337166 0.41290778 -7.739431 4.373213 -6.1858606 -3.8996124 -0.78659713 -6.2400966 -1.0941477 -0.80050564 1.3936601 5.722227 -3.3408275 -5.0541368 -1.5092632 -3.6144314 1.323688 3.0992436 2.1117082 4.4908338 0.88166034 3.731608 -1.8782659 4.895793 -1.3857573 0.06977387 0.5135009 -2.5246346 -5.971429 -2.0878942 3.99851 0.5487872 -0.8437071 4.8244834 5.38124 1.6496071 3.2139366 3.6178641 0.6321449 -2.1663802 0.25501055 -2.9375935 -3.212521 -2.1027684 -1.9090065 -2.1676898 2.933806 3.507126 -3.8730521 3.6902728 0.62739444 2.0519986 -0.20383398 0.7333116 -0.5189625 5.356398 -4.539405 -0.7127565 -2.4818356 -0.98858666 -4.601219 2.3441026 3.1511981 7.9786906 -0.9074337 -1.1767147 -0.6647398 3.596944 0.15611222 -2.2764738 1.4376401 0.09975681 5.6357284 -0.9187909 -1.4498501 -1.3247253 -0.9261026 2.488012 -0.06724112 2.7659395 -0.8924401 0.7040938 -7.1739483 0.22871065 -1.4541229 -1.1377747 -5.010119 -3.5623727 2.7445414 -1.7768356 -0.28744972 -2.9539402 -0.64885384 3.2658198 -2.1158512 -6.1313057 -5.7292113 -0.38445014 3.0200868 -3.6043215 4.754709 3.497096 1.2444046 6.8024507 2.0165124 -0.14485215 -4.848029 0.284917 5.3135123 -6.63436 6.521737 7.377413 0.92371285 2.5353067 9.789763 -0.7246405 -7.3091908 4.449008 5.815943 0.5640333 -2.901471 -4.3296094 6.652441 4.3024077 -3.6028223 -0.7656898 -0.5809202 5.562054 9.283545 -8.342322 -1.2495977 1.7255924 -6.460073 1.8664871 4.6433597 -2.9911492 -10.804642 2.756168 -0.84323514 -1.6873337 4.7094383 1.0865922 4.4234343 -6.2389483 -4.201021 1.28753 -3.2591488 -6.340221 2.7253683 -5.2298875 8.276041 3.4317532 -2.9990582 -1.7459738 -3.089152 2.6400218 4.3143864 0.2116284 1.2568884 -4.05125 5.7159863 4.4823637 -7.3543005 -7.2463956 9.071033 -1.6369703 -3.665706 1.34681 6.2180943 0.9047785 -6.0332584 3.7182436 -0.1995225 3.440067 8.602285 2.6893108 0.7457402 -3.8260632 -3.6680448 -0.51326805 3.911675 1.7247751 -0.37356138 -1.8928142 -1.126906 -7.134138 2.5307841 3.0929725 -1.6135558 -0.07030438 3.5381262 -0.015464425 5.7079816 4.0184994 0.073068544 3.7032804 0.5754752 -0.96402586 4.7017994 1.705152 -5.6020665 0.57314724 0.76386404 -2.1711662 0.2870926 -2.0849972 -4.8114967 -0.3343109 -9.415008 1.1280636 1.337662 0.44699916 -1.6617417 0.42138144 1.2886994 4.8347864 -1.9749471 -2.297494 0.736164 -0.17735508 1.365485 -0.0041738553 -0.62763214 0.05728726 1.2824535 -1.5442818 -1.6947054 -1.0754917 1.6336783 -3.3112497 0.70471203 -0.06634234 -4.173118 2.771678 4.579865 4.513741 0.09953882 0.5775721 -5.093216 -0.9012661 5.364492 -4.185818 1.3545913 -2.979684 0.49026877 -4.0024853 -4.5990562 1.7192327 -3.2600377 0.353786 1.1257205 1.4755018 2.5581646 -0.068186104 1.0019177 -1.617309 0.9439968 8.007092 8.565946 -2.9169812 2.5728197 3.2737794 -1.8625789 -2.9544015 -6.3887815 -3.1485415 -3.542045 5.0884967 5.1745443 -2.8641734 2.5079648 0.70271087 5.1405196 -1.3829366 7.0800295 0.5805369 6.0683765 -4.7173815 -0.7493383 -4.0667005 0.71061397 0.53974617 2.7434118 3.275199

3-methyl-2-indolate is an indolecarboxylate obtained by deprotonation of the carboxy group of 3-methyl-2-indolic acid; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-methyl-2-indolic acid.

-0.39488804 3.3171687 -1.6686283 -1.4987462 -0.72762764 -3.3200202 -2.18884 2.367916 -0.7767245 -0.17851844 1.777381 -2.1402636 1.2007216 5.379642 1.6974133 -2.5708916 2.3469474 0.015047058 -4.59254 2.8075304 -2.9211712 -1.8773768 -0.057281673 -3.855377 -0.2070463 -1.4683641 0.24985978 3.6549106 -1.5123447 -2.8568387 -2.4449909 -1.8507243 2.5557518 2.6376798 1.1439964 4.0231886 1.1661258 2.2499466 0.2031632 1.5765716 -0.32251352 1.5517548 1.1785764 -3.4168622 -0.72234726 -0.34473622 4.062157 -1.35185 -0.03910765 0.9580928 4.494671 -0.8103816 1.7433424 3.7850738 -0.61745214 -1.6076373 -0.84622324 -4.350844 -3.1073508 0.648106 -0.40476146 1.0225611 -1.1629943 0.6610485 -2.1461966 2.5248933 -1.6169941 2.0802863 -0.78396654 0.27333343 1.2112988 2.3004248 -2.4748738 -2.491499 -2.321486 -1.3751681 -2.901188 2.570298 3.499208 5.2040467 1.0761796 -3.1769829 0.97927386 0.89014655 -1.7955538 -0.68945634 0.31356162 -0.52818704 1.697467 -0.6400274 -2.3076272 -1.6493115 -0.121022254 1.5234768 -0.5727047 1.8309342 -0.08449716 0.12912878 -4.470933 -0.0446586 -1.0929896 -3.8450768 -3.6232033 -2.0780149 1.7880949 -0.359742 1.2904965 -3.5350094 0.43410528 -0.109513484 -0.45411345 -2.43947 -3.2829587 -1.5395665 4.4301133 -2.6341944 3.7772593 -0.28355277 1.1076368 3.7425923 2.1381648 -1.3973664 -4.391098 -1.9600191 4.7309127 -4.016045 3.9082296 1.4074023 1.0242392 1.1072688 4.2762675 -0.08446142 -5.8592877 1.5026574 4.811516 2.3110716 -1.170606 -3.5352998 2.5035226 4.905958 -1.4544277 -1.692387 -1.2284293 3.5341773 5.9822187 -2.7282982 -0.045999333 1.32814 -2.648099 1.2113175 3.7025611 -1.3173774 -9.562303 0.22903983 0.07539612 -1.3857305 3.033484 -0.4904154 0.4269303 -5.1987386 -1.5029894 0.95309216 -2.1685576 -2.634196 2.7012644 -3.6535337 4.735602 2.8137376 -2.0662065 -1.0735182 -1.8374555 -1.0548985 3.8033042 -0.7468567 2.1478028 -2.2952375 2.0369997 0.9313574 -0.4736001 -0.3652903 5.519543 -0.6694216 -2.258035 -0.6501139 1.9310232 -2.7265332 -5.9113064 2.6890507 -0.20676285 0.1316764 6.4981894 0.38339365 -0.570095 -1.5190309 -4.3504744 -0.7808148 2.6532555 -1.5565945 -1.1322985 -1.7384926 -0.7872922 -5.2528825 1.705525 2.5452986 -0.67499197 1.2716922 1.6420144 -1.2903858 4.810668 2.422952 -0.9417883 4.769629 0.88765013 1.0568022 4.7446494 -0.18055718 -1.61551 1.1073397 -0.36915678 -1.1912721 0.760811 -4.3663735 -4.06497 -1.6929084 -5.4787054 -0.668908 4.191742 -2.4403915 0.6186413 -3.0147495 0.80422086 5.006931 0.8637888 -1.4936005 -0.6938721 -0.6232121 -0.053599283 -0.91859627 1.3962073 0.28989473 2.2490695 -3.176508 -2.3477886 -0.75616 -0.40658933 -2.4993985 2.7744958 1.6662688 -1.96529 1.5433791 2.2827516 2.5960736 1.4964513 -0.75900215 -2.4848654 0.59808844 2.948673 -3.2216587 1.4411907 -4.1303654 0.08356315 -1.8965144 -4.089633 1.4357283 -5.181328 0.87645733 -1.4449711 0.6714107 0.7327196 1.4996893 1.6852586 0.15858491 2.7824697 5.99531 4.1899643 -3.2212713 3.435361 3.2193608 -0.5613284 -1.7690055 -4.517887 -3.967452 -3.4217944 3.0739434 1.8214688 -2.3433073 2.208231 0.06950401 2.7616248 -1.6344397 2.424812 1.481358 4.144549 -2.410522 0.8772134 -2.2590058 0.2460225 0.81974155 0.78662527 2.2192745

(R)-piperazine-2-carboxamide is a piperazine-2-carboxamide having (R)-configuration. It is a conjugate base of a (R)-piperazin-4-ium-2-carboxamide(1+). It is an enantiomer of a (S)-piperazine-2-carboxamide.

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Schisanlactone A is a tetracyclic triterpenoid isolated from Schisandra and Kadsura longipedunculata. It has been shown to exhibit inhibitory activity against HIV protease. It has a role as a metabolite and a HIV protease inhibitor. It is a tetracyclic triterpenoid and a delta-lactone.

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Epitestosterone is an androstanoid that is the C-17 epimer of testosterone. It has a role as an androgen antagonist and a human metabolite. It is an androstanoid, a 17alpha-hydroxy steroid and a 3-oxo-Delta(4) steroid.

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Dicerandrol C is a biaryl that is 5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene substituted by acetyloxy groups at C-5 and C-5', (acetyloxy)methyl group at C-10a and C-10a', hydroxy groups at C-1, C-1', C-8 and C-8', methyl groups at C-6 and C-6' and oxo groups at C-9 and C-9' respectively. A dimeric tetrahydroxanthone derivative isolated from Phomopsis longicolla, it exhibits antibacterial and cytotoxic activities. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is an acetate ester, a biaryl, a polyphenol and a member of xanthones.

2.0767314 11.327675 -5.405849 -8.030999 -8.313524 -18.616081 -8.779236 1.1690536 5.7670465 5.626312 11.771922 -7.8316836 1.9800869 15.998432 6.7137165 -3.003988 14.9685955 1.8481971 -25.294355 5.1657443 0.39706242 -19.77732 -6.422815 -5.643804 -3.2627323 -6.777788 1.6785433 22.321417 -2.4147031 -10.119156 1.4036863 -4.93365 1.689016 7.7477794 11.552939 3.6611414 -0.5113578 8.987233 1.647135 -5.787358 -1.7004901 11.188855 5.4471054 -19.088762 -0.07983886 -10.948504 6.5159307 -2.1698418 2.3516355 13.426903 15.362428 -4.3965187 7.6377563 8.588678 2.2050095 5.747141 -11.741693 -4.047554 -5.819116 -1.9911008 0.78145325 -4.628532 -5.922377 12.756126 -7.576752 3.4429023 9.458841 5.3425465 0.95788133 8.108913 2.2764294 2.7092412 -10.292185 1.8957335 -0.66592884 -7.5123205 -19.723928 20.473639 13.153946 16.917122 -7.16509 -6.4986343 -1.8433901 8.679378 1.9724712 -7.375077 3.9181845 -8.742865 23.154306 -9.243398 -1.5971206 -5.5298247 -4.0332084 2.9022255 -3.3672166 5.2362585 8.690855 2.9951568 -4.750074 -4.265113 5.4783664 -18.19366 -18.509602 -5.3539276 8.213105 6.069515 -4.050643 -13.434213 -1.2550008 5.2906613 -7.9498787 -2.8829618 -5.1943226 -3.9134738 18.148085 -8.013945 2.2408965 1.1745933 8.545349 15.729773 4.267222 1.0840049 -5.447911 -3.3563259 14.503786 -20.640383 18.78668 12.232541 -5.3096623 14.074884 9.211236 3.949021 -21.668373 10.200097 27.377523 10.590553 -0.1272845 0.45573926 16.504433 21.863562 -6.8356495 -3.8417137 -8.201545 8.120163 14.944656 -20.41165 -8.544028 5.6961927 -15.13005 -1.29876 7.806632 -1.8966023 -29.087175 7.9852552 -0.026638314 -1.4369375 14.670069 7.2704935 6.979422 -14.844885 -13.926755 5.8804708 -3.4717865 -11.082561 4.4606686 -5.8669653 26.916866 14.358087 -16.995699 -6.632882 3.760924 16.065208 8.441363 3.5508094 -6.4872994 -5.455717 10.552846 11.722407 -8.257087 3.722498 3.1832104 -2.9173703 -22.212664 -5.133029 2.1820636 -4.451094 -14.656019 10.620951 0.25572288 2.7071934 9.183256 8.29008 5.253566 0.14111875 -2.204792 -4.766271 17.844929 -1.6637412 -0.31147194 4.492977 -0.6408784 -14.547664 4.1137342 14.871577 2.8939931 2.040058 4.807715 -1.7507269 10.297808 5.8636055 -1.5443325 6.341746 0.56512576 -10.413528 5.6798644 6.391617 -0.72012854 2.7619977 3.6392746 2.5566032 3.197879 -8.221763 -9.523873 4.4046926 -10.748182 -3.6264946 5.0182385 0.031571 5.0574446 -0.75395083 11.397139 12.349438 5.4439197 -5.9344864 -2.9650917 3.9842422 0.50520766 -1.3447406 -7.328663 -12.595096 -2.5237556 -4.139678 -12.414705 0.73391914 1.6739733 -7.993005 4.5753455 2.2605236 -3.692983 -5.959785 5.7214813 9.095364 -1.5576916 1.3603902 -3.056473 0.24639717 4.985594 -9.5563755 3.4874036 -3.8709276 -3.5041535 -11.135381 -7.3983293 0.17639504 -11.187391 1.5914127 -0.5512823 3.1573946 4.677398 0.39099845 5.3133116 -7.372521 1.3469166 22.927086 13.603369 -1.3260869 2.156326 4.888525 1.2412426 -1.7806281 -24.565163 -9.118861 -9.177611 11.980296 7.868591 -11.708377 0.79732835 -3.424568 18.202978 6.056634 6.8150616 0.45883673 21.444832 -1.5726702 -0.012678072 -21.927551 6.519159 -5.1735535 6.8192406 14.276911

2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid is a tricarboxylic acid that is the 2-oxo derivative of homocitric acid. It derives from a homocitric acid. It is a conjugate acid of a 2-hydroxy-4-oxobutane-1,2,4-tricarboxylate.

-0.32228434 1.0952166 0.61299986 -0.48327172 -4.4308724 -6.2297983 1.9459774 2.5340476 -0.5794037 4.824643 -0.9119723 -2.4018435 0.85155207 -3.1290512 -0.63528013 -1.1107424 4.87174 -0.8013001 -5.258076 2.8279421 -3.1707056 -4.8322444 -0.10065882 -6.989959 -2.5220463 1.1389425 2.6741574 4.6621413 -3.300612 -4.1650357 -3.3867269 -0.5814326 2.501552 5.4277153 0.7911299 4.6927414 1.0131501 4.588423 0.9031837 8.105279 -3.5378177 1.2257144 0.9032292 -0.40296465 -4.737498 1.5193585 1.7936414 0.11870727 -3.113023 2.007002 3.372876 2.1049848 2.1088154 3.0393872 3.6800199 3.8283541 0.6064619 0.59904927 0.97420526 -2.2448747 2.2925184 -5.49776 2.2680273 3.44173 -3.2351403 1.450219 2.6553535 1.5401882 1.9525087 0.92277443 2.8912163 3.8992708 -5.071856 1.0130594 -0.9574635 -2.156147 -2.5931284 -0.099295646 1.7844698 1.7228892 -2.3066924 -3.6533048 -0.15392119 2.2022054 3.3872268 -3.0458715 -0.9684339 4.993937 1.278415 0.6778419 -0.8504745 0.4334895 0.96621764 4.030845 -1.5674312 0.6469171 1.742026 -2.1911638 -2.1920438 -0.3932894 2.5198832 0.37690622 -2.5132754 -2.5095437 -1.6212244 -1.0080276 -3.7153833 2.5491712 1.2109083 4.1460094 -0.45118216 -0.6010361 -4.4988537 -2.1455975 -0.12078097 -0.3220176 0.8502451 3.398898 0.8792895 2.5765877 0.21090852 0.21245418 -2.5808425 -3.2253087 -1.424908 -1.5506195 4.341953 4.6093383 -2.2215552 3.6825325 2.84891 0.18556128 -5.398966 2.5898933 4.905696 1.3178003 0.65512455 1.4998678 9.820573 0.60853195 -3.2292423 -0.1618063 -0.07353611 4.984412 6.2247453 -8.384837 -3.248833 3.4876058 -1.4377111 2.200641 0.8744879 -3.7623422 -4.461456 1.4576104 -0.070976675 2.959235 5.7204013 3.1491213 5.906239 -0.13086435 -6.616606 1.7190655 -1.7668911 -3.0092351 -1.9384878 -3.4916732 9.358867 4.726771 -4.0207767 0.5220803 1.1245197 3.0844533 3.8759153 2.0592532 0.9018347 -1.393405 8.190408 6.454182 -3.6191585 -2.449319 4.2587175 -3.638163 -5.6060843 1.3816214 2.7102916 1.449984 -4.50493 1.5223829 0.92202836 1.1538899 5.9969673 3.5547416 3.9642847 -1.2878876 -0.64439505 3.8994124 5.3480587 1.1768007 0.9765682 -1.0405332 -6.395351 -1.5227836 2.0495496 4.63375 -2.8785248 -2.232657 3.49749 0.49303067 3.0676303 3.1701713 3.0106766 2.0241508 1.4062624 -1.0846266 5.4613667 0.23672804 -5.897816 -2.0718672 5.894557 0.06972636 -0.31226176 2.6149335 -4.0607367 4.2434087 -6.8713093 -1.5691128 -1.6177576 5.7869587 -0.9985796 0.60715693 3.4306903 3.3632634 -3.5255384 -0.7848772 -0.2839845 1.8775202 3.2475061 -0.86023366 -4.0066476 -1.7019979 0.9365903 1.3282316 -2.1349516 0.7204249 1.192329 -4.161411 -0.37617174 -0.2564307 -4.150092 -1.066342 6.1328897 3.031118 -1.7124459 2.5803607 -2.5638921 -0.23639995 3.5195823 -2.6092095 -0.120095186 -0.4495599 0.03135187 -3.92774 -0.26216736 -1.6928481 -0.8085649 -0.31877783 3.5921557 -1.6928632 2.3663404 -2.489292 -1.8308709 2.5346987 3.6003568 4.4621067 3.999049 0.15152185 -4.613995 -2.0946252 -4.3007407 -1.3605857 -4.637721 1.218018 -0.23654161 -2.9509883 1.3734071 -3.5504484 1.0448517 -0.6385164 2.965789 1.000844 7.6768756 -3.1811972 3.9198756 -2.7409532 -1.6821285 -5.1675205 1.1108942 2.003934 7.417665 3.0006554

(2R)-2-{(1R)-1-hydroxy-12-[(1S,2R)-2-{14-[(1S,2R)-2-icosylcyclopropyl]tetradecyl}cyclopropyl]dodecyl}hexacosanoic acid is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing two cyclopropyl rings at position 3.

9.79154 10.950858 4.024577 -21.714766 10.058441 -12.102135 -9.054068 20.991102 -19.375402 11.832786 14.933589 -34.900265 0.07478085 -9.828908 -8.639598 -10.012842 -8.387883 19.634878 -28.916882 -4.214615 -20.135508 -13.844664 -3.0682137 -46.55516 -8.742144 35.828224 1.2299733 30.66881 -18.363468 -17.05559 6.276403 -16.247 -3.1651165 18.789577 22.51425 15.660487 -24.488832 49.44372 -12.062324 23.754383 -11.045425 -33.956745 0.34811783 -4.1424603 -33.104324 -2.2013912 -11.070054 10.787292 -1.1957618 23.136263 20.586338 10.692064 18.94491 17.549276 17.246082 -24.926636 5.6947513 -2.1651797 2.6415806 -9.23676 -7.234114 -38.232098 2.595466 45.404076 24.727491 -3.280528 -4.2911773 -2.7414355 9.904096 -10.997248 -3.4203167 -8.069612 -13.68157 20.49841 -3.0334327 -1.2597404 -0.973944 20.335249 4.4552135 3.2144105 -24.639135 -6.8689017 2.8856552 24.891502 7.348046 -2.8387349 15.100584 8.252731 42.5265 -22.688755 12.460923 25.205988 21.037079 -8.179778 1.369406 -2.4964736 0.6183316 -1.0392128 17.480297 26.67065 18.525412 17.580608 -19.61744 -1.1431215 -25.674929 20.662758 4.3645177 7.1510067 12.60873 35.756477 -15.304082 20.561913 -25.289429 -4.6272106 8.816698 -6.397626 -1.384045 13.228147 22.69628 34.70442 38.672947 17.403288 -29.172955 -1.7928315 11.974546 -49.783817 24.31652 36.00355 3.7585175 19.863499 40.763035 -25.707365 -14.03829 14.18886 23.762476 -9.183851 22.397264 13.024226 44.579903 -5.328436 -25.52708 4.179615 3.4745557 18.028652 35.95915 -46.259537 -18.223686 37.669994 -26.19405 5.9425745 10.200393 -0.24778415 -22.389002 7.2804103 -19.248283 12.8562155 23.45326 34.62645 49.17249 0.046185907 -34.127308 7.4212923 -22.171787 -27.160751 23.658081 5.714041 19.43767 33.366585 -14.379591 25.370712 11.084473 29.032303 -6.3242807 2.074223 -10.434249 -3.7950587 42.92431 20.022617 -44.994545 -46.253685 3.6790135 6.140596 -15.998972 4.1956124 27.382492 14.974196 -4.0425262 -0.38273388 22.379944 33.37797 6.880261 43.21883 -12.412922 -2.298628 -3.5300674 7.7394705 -1.6314607 25.688986 19.982227 6.2925816 -23.82755 -3.5248463 12.710842 11.66812 8.218204 -30.77479 2.448865 1.7330154 -2.015237 1.3589687 -11.74935 -4.8594823 19.355433 -33.684788 1.2506994 -4.475173 -26.430931 -7.2861423 27.294638 -16.338314 -10.181254 15.246824 -18.275742 16.109718 -62.26231 4.5724635 -20.453316 -0.84682184 -24.172842 28.727451 -1.2093527 4.1066847 -20.44462 -12.252798 0.3292913 1.1403068 39.06236 3.7323 -12.927414 5.4476194 -6.431971 -15.100656 9.41467 -6.0214562 11.275309 12.405604 9.793447 -9.887325 -12.772089 23.599453 21.606388 -3.6354165 -7.2148166 13.311841 4.16517 -7.6427608 20.317806 -30.319155 -28.045525 -14.182131 3.092516 -20.398561 -2.2035384 -14.514716 16.505426 -0.68345964 1.3463252 -28.42162 27.797956 -11.10443 -21.16345 -15.0632105 0.6807629 5.386223 3.6934662 35.64136 -15.832312 -19.27981 23.192585 -18.005535 -18.714657 -9.440821 -10.583372 -10.169742 30.277319 8.862136 2.7115214 -2.2252657 24.677145 20.792147 24.538628 4.868212 22.47245 0.12679392 10.286092 -27.424925 22.93357 -5.2786903 15.568232 20.991772

3-phenylpropanal is a benzene which is substituted by a 3-oxopropyl group at position 1. It has a role as a flavouring agent and a plant metabolite. It is an aldehyde and a member of benzenes. It derives from a benzene.

-1.0091801 2.9265645 -0.29736084 -1.4516201 0.26269254 -3.0695524 -3.360993 2.3935823 -3.7039967 2.8389049 2.4456432 -1.8405032 1.2070708 2.941824 1.5862656 -1.9231385 1.8422554 1.6268418 -3.7810364 1.1425477 -2.1528654 -0.29398698 -0.6695466 -3.2601304 -0.54525334 0.1312721 0.019209202 4.059841 -1.2331952 -2.3520744 -1.6627297 -1.1636896 0.33886796 0.8483938 1.3501985 3.1811144 1.8989862 1.5753717 -0.51335514 0.8645786 -1.2116957 -0.73507285 1.8712984 -1.4152265 -2.8750446 -0.06872961 3.458672 -1.4465194 -1.2802382 1.0538726 3.257227 0.7237932 1.8691525 0.78041697 -1.6167912 -1.1308508 -1.7480624 -2.7361655 -2.156535 0.09335499 -0.33262682 -0.36270967 -0.24470432 2.083564 0.103818715 2.0852811 -1.2151597 -0.23687845 1.0141451 -0.62894964 0.09639789 1.9278824 -1.4674892 1.1557695 -0.67866564 -0.2489261 -1.142789 2.6026633 1.4189103 3.0494697 0.16830133 -1.2429404 1.5964909 0.4490755 -1.7223203 -0.6282201 1.3401829 -1.7271032 2.6530013 -0.8610802 0.026857384 -1.1272466 1.2137989 -0.016419422 -0.08911456 -0.39918202 -0.8070115 -0.19897601 -2.443877 -0.5851666 -0.7615484 -0.20491551 -1.9582311 -1.7186167 0.38159022 1.0358424 0.73294926 -2.0463393 1.7890252 0.31289542 -1.5173458 -2.564492 -4.1319084 -1.4856426 1.5110409 -1.68047 2.1586618 1.2927983 0.30292988 3.0763528 1.3443325 0.40953416 -1.5978389 -0.6063007 3.727671 -4.8826466 1.7906368 3.138981 0.39432156 0.058687627 3.779417 -0.15949877 -2.875933 0.70955944 2.2102282 0.60365987 -0.97381085 -2.4245496 1.591987 2.0133502 -1.4170326 0.53272533 0.42560405 2.3263555 4.5235534 -3.6534946 -0.37393817 1.087152 -3.859535 0.95279694 4.421725 -3.2219362 -5.806465 0.3657631 -0.8293152 0.26452333 1.139086 0.031314544 2.3399525 -3.5499296 -2.0500822 1.4120387 -1.1599736 -2.0015464 2.7802048 -0.52832055 3.4974139 2.0580957 -1.4345621 -0.94407284 0.0359772 0.35977614 2.1958666 0.12076706 1.1397829 -2.2677307 3.1776373 -0.6022094 -4.144986 -1.9341102 4.2217016 -0.04671585 -2.7565572 -0.41632318 2.562344 0.781351 -3.1300788 1.0235529 -0.70055646 0.015195951 3.37675 0.55195665 -0.16856703 -1.8736132 -2.0285807 -0.042443365 1.7561722 1.2589535 0.57705784 0.20612486 -1.2076454 -4.0492473 1.0479782 0.9978486 0.32828513 0.1582338 0.6184362 -0.41897792 3.0315933 1.1658838 -0.761428 3.6139827 1.7414834 -1.1477636 1.7672989 -1.3967944 -1.4441626 0.46397385 0.7558319 -2.3516648 0.29383004 -2.0246112 -2.9609866 -0.37783414 -4.0690355 1.4443613 1.9173671 -0.7785628 -0.98426914 -1.0514059 0.38467553 2.9863238 0.8754768 -0.68801373 -0.64025426 -0.23988743 -0.23651996 -1.235973 0.3650556 -0.7162273 -1.0062215 -1.757634 -0.8008536 -0.3896873 -0.37356192 -0.8601233 0.5609129 0.06481241 -2.5796347 2.6668575 1.4079578 2.5673866 1.6955744 -0.07313037 -1.0986955 -0.98586214 2.9265351 -2.5144472 -0.3199659 -2.4533553 -0.37524232 -1.4604368 -3.135527 0.16513959 -2.444749 -0.3557194 0.08708483 0.090837955 1.4468353 2.2391298 -0.32855368 -1.0953851 0.3667578 2.8319573 3.6915267 -0.50118357 1.2503401 2.2731218 0.52316785 -0.9155202 -3.8556023 -2.9971588 -3.1648417 2.4335525 2.6743636 -0.41394874 2.5861332 -0.9199386 3.1070492 1.0920296 1.0551575 0.7622082 2.3286004 -0.7601538 0.7334318 -0.572657 0.7440119 0.13855231 0.30696496 1.9581867

1,3-dimethyluracil is a pyrimidone that is uracil with methyl group substituents at positions 1 and 3. It has a role as a metabolite. It derives from a uracil.

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N(delta)-hydroxy-N(omega)-hydroxy-N(omega)-methyl-L-arginine zwitterion is an L-arginine derivative in which the delta-nitrogen atoms carries a hydroxy group, one of the omega-nitrogen atoms carries a hydroxy group and the other omega-nitrogen atoms carries a methyl group; major species at pH 7.3. It is an amino acid zwitterion and a non-proteinogenic L-alpha-amino acid. It derives from a L-arginine derivative.

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7alpha-hydroxycholest-4-en-3-one is a cholestanoid consisting of a cholesterol core having an oxo group at the 3-position, a C=C bond at the 4,5-position and an alpha-hydroxy group at the 7-position. It has a role as a human metabolite and a mouse metabolite. It is a 7alpha-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid.

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