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alxfgh

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Homoplatensimide A methyl ester is a carboxylic ester of homoplatensimide A isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, an enamide, a methyl ester, a primary carboxamide and a secondary carboxamide. It derives from a homoplatensimide A.

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Presqualene monophosphate is a triterpenyl phosphate that is presqualene in which the hydroxy hydrogen has been replaced by a monophosphate group. It is a triterpenoid and a triterpenyl phosphate.

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1-octadecanoyl-2-[(8Z,10Z,12Z,14Z)-eicosatetraenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:4 in which the acyl groups at positions 1 and 2 are octadecanoyl and (8Z,10Z,12Z,14Z)-eicosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid.

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Jasmonate(1-) is a 5-oxo monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of jasmonic acid. The major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of a jasmonic acid.

2.2552152 3.9815257 -0.59088874 -1.8511034 -1.9275312 -2.5689268 -3.878747 -0.37886405 -4.2474775 4.1373606 5.3554883 -4.023623 0.28214228 3.3439808 -0.71251863 -1.4097035 3.58514 1.2738917 -5.156325 2.6547844 -3.3392231 -3.3903258 -2.4370234 -3.4513826 -2.7687953 3.6582897 0.852444 7.639526 0.15725717 -3.6613834 -0.50126934 -3.961699 -1.1914122 3.4552333 6.5598288 1.8034446 -0.89634514 4.0828667 -1.195606 3.413989 -2.594507 -3.0617156 1.8219589 -0.6183121 -3.031868 -0.2623718 1.0227513 -0.9613102 -1.2594979 2.8393266 4.466962 0.45512202 3.494115 2.4641848 1.8666059 0.69403815 0.3653668 -0.33878806 -1.9031553 -1.0120987 0.259718 -3.4804041 -1.6907669 5.003822 0.95207036 -1.0167724 2.589295 2.0613694 2.754443 -4.7311077 0.42901778 0.5347638 -1.8372936 -1.8918008 1.4164221 -1.4439709 -2.2843614 5.0490165 1.7242371 1.4664401 -1.3574126 -2.685241 0.4260915 3.964186 1.8649001 -1.007273 -0.44247103 -0.6607717 4.9652343 -5.443596 1.3511665 2.0809374 1.733623 -0.9467654 -3.437684 1.9993926 -1.4605637 0.9559892 -0.078163505 -1.4062331 1.3167052 -2.8648138 -4.4912915 -0.8336482 0.27840406 1.7942538 -1.4779222 -2.544011 -0.58707 5.081578 -3.2820508 -1.5958569 -4.0665517 -1.5262939 2.2729955 -0.06256324 -0.7672482 1.3064334 3.5643666 3.3299794 5.259502 -0.153997 -1.5233936 -1.5520233 4.3235626 -8.465276 6.23149 5.3014097 -2.056289 5.010011 4.87813 -2.2653844 -4.178359 1.91093 5.079043 1.2299029 4.9786386 1.510048 6.435267 4.0458484 -0.83286005 -1.2899052 0.13553017 4.242731 3.4153934 -3.5473902 -0.98744124 4.84739 -2.4839742 -0.4724271 -0.42273158 -0.08357422 -6.783357 -1.1553719 -0.94176453 -0.8533501 3.5952625 2.1268764 5.8937078 -3.2879379 -6.9883146 3.105952 -2.922307 -3.7967129 1.4220595 -3.0666263 3.301057 3.8886487 -3.508407 1.1755424 -0.97057575 3.1715326 1.0922518 1.5022168 -0.29900074 -0.65279543 2.3047256 3.5054889 -0.9502345 -0.020106316 1.3065798 2.2463942 -3.7055948 0.35760972 3.821284 -1.6622622 -1.605885 0.8512318 1.822005 3.0548568 2.2692604 4.5253463 2.1627429 -0.3979178 -1.3318304 2.948093 3.800627 1.839973 1.354797 0.76948583 -0.45625016 -0.88026637 2.2868602 3.469192 1.9693176 -0.10457389 1.4898851 -1.3454578 -0.018798433 0.93823034 0.023505569 0.037932955 2.7381268 -3.9324927 2.9939895 -0.756723 -0.6153599 -4.9885206 -0.7088098 -0.8537855 0.98612565 0.76544076 -3.5419385 2.8534472 -5.185126 -0.8428125 -2.028393 -1.1716331 -4.1778016 -0.89706224 2.0290613 -1.1276202 -0.21321067 -1.969529 1.3313918 0.88901955 5.079011 -1.6964836 -2.3597257 -2.4531264 -1.4154288 -1.9732525 -2.1561112 -0.098466545 0.1264569 -0.76491624 0.042258054 2.1178992 -1.7311026 1.2883042 6.165144 1.8116149 -2.4737928 1.6851844 1.2769217 -0.14724638 5.856702 -1.8763722 -3.0786664 -2.704805 0.65052694 -2.9532323 -2.5652695 -0.7854588 -1.8671689 0.24857734 1.6157969 -2.03722 4.6612906 -0.8924289 -2.7205644 -0.77052736 1.0866319 2.2329674 1.8319507 2.4223828 0.53323406 -0.8631357 0.12593123 -3.7262084 -5.213617 0.5359562 -0.978152 0.753791 3.2149675 -0.50660765 -1.2261289 -2.1845355 4.4271154 1.8864075 2.065178 -0.89871234 5.424452 -1.1506994 0.62675536 -3.9523973 1.7790316 -0.97551084 1.020159 3.177071

(2E,4E,8E,10E)-dodecatetraenedioic acid is a dodecatetraenedioic acid with double bonds at positions 2, 4, 8, and 10 (all E isomer). It has a role as a metabolite.

4.53962 4.9996915 0.86617535 -4.835123 -2.8268356 -6.2550664 -4.6541667 2.3095548 -5.896591 5.217884 9.220584 -3.765823 5.512635 1.3822377 2.374174 -3.5921326 5.928957 3.1879582 -9.96731 3.964535 -0.49283493 -4.2039165 -0.617234 -7.4235253 -5.0769715 1.1611061 5.387354 9.903158 -3.905291 -5.6621737 -1.6469151 -1.2521939 -1.5412368 4.0730853 10.098375 5.930597 1.8855896 2.8805466 2.2685397 2.8306582 1.3149402 -1.4744725 -0.6302599 -0.5735133 -3.2962496 4.6495953 -0.60658604 -0.25635576 -2.4933138 -0.853286 4.5025716 3.7943683 0.9386109 3.0605445 -0.7401662 -1.8008864 -3.6152933 2.692252 2.5572917 -3.5244858 1.6292225 -2.135776 -1.284442 5.365916 -0.85745114 1.666151 2.6192207 1.2759597 5.0903907 -6.6285844 6.54078 0.24404374 -5.3172007 -0.57001185 -2.3415415 -0.07977632 -6.4682827 5.473756 3.7884138 5.2602453 -3.0993412 -0.14015706 -0.108719125 7.6739635 0.8451302 -1.97207 -6.87428 -1.4012272 5.349078 -2.445452 2.0191333 0.906729 5.301137 0.98571116 -2.1042953 -0.28524476 -1.0919132 -1.9340167 -2.6918252 1.2720184 2.9301763 -1.0676535 -4.29294 -1.9742689 -2.3299718 4.030791 -2.2245574 0.100421645 2.8777442 1.9724642 -1.5103729 -0.6268026 -7.677391 -5.2333837 0.2579823 -1.0120754 -5.3600907 7.341649 3.390432 7.230169 7.4428473 -2.0994728 5.9478374 -0.03810133 4.994825 -10.130877 6.1856627 6.94893 -4.471134 4.488586 3.2667851 -3.2637997 -5.0829554 2.8144898 5.430148 -3.0424364 0.8229627 -1.3578596 8.99863 4.548295 0.066407956 0.78728235 2.0248854 2.5726662 5.266281 -11.301895 -4.65528 5.1371336 -3.5191026 -2.5078506 -2.7541792 -1.8219373 -4.804766 2.3109403 3.225723 -1.4599319 -0.8863276 4.287309 8.696036 -2.1336792 -7.853784 5.176049 2.1259668 -2.512788 5.0880723 -0.8266174 3.3575094 8.790327 -2.4340084 1.2996962 -0.7520718 7.0317006 -0.16596437 3.3897238 -2.3493712 2.7345643 7.9160604 1.7048037 -2.9723935 -1.3976531 3.2328465 -1.5900847 -6.809547 -1.3540698 2.948215 2.3515985 -5.288128 -1.0875119 -0.6411395 1.9204158 3.6208968 6.740968 3.2530072 -2.3455126 3.6093507 5.0921354 8.10083 -0.27213532 4.5319643 1.8784262 0.8661182 2.5461614 0.60377455 0.051127926 -0.4343069 -3.1944346 2.751067 -4.6704445 4.0430136 -2.6669521 -1.2412381 3.624033 4.9372234 -4.40634 5.757258 -3.856419 0.93202806 -5.4262652 4.085825 -1.5886999 -0.95871615 8.000128 -5.673689 2.8756323 -6.701771 4.334661 -5.0210056 1.3885856 -0.28365967 3.522063 2.7787051 3.139265 0.47694403 -1.5744262 0.12045228 -2.9146276 1.4455392 -4.282844 -5.6663313 -6.842289 -3.7101936 -0.88192385 -0.87815547 -2.127012 -1.0111887 3.813964 -2.8420358 0.8536884 -3.1879053 5.155721 5.0424194 1.7611635 -0.14515358 1.1336927 0.62991554 -3.9392977 6.982553 -1.2724389 -3.8848088 -4.232576 2.0134778 -5.0753193 -2.8540068 -2.3889272 -1.3984324 3.077281 8.6041 -0.7750946 3.7458518 -1.9715474 -2.8373232 -1.6450942 1.4443815 3.0325954 -1.8595405 7.0005517 -0.99062383 2.5867438 1.7038536 -2.5168614 -7.077622 6.7516713 -2.0942862 1.1167967 1.7948887 3.462575 1.4406033 -1.3257334 3.9526742 5.498045 3.6214345 -0.028665766 0.18974218 -0.4041618 -0.11638904 0.19719705 0.2059229 1.8841056 3.7873147 2.613885

Orcinol is a 5-alkylresorcinol in which the alkyl group is specified as methyl. It has a role as an Aspergillus metabolite. It is a 5-alkylresorcinol and a dihydroxytoluene.

-0.84904504 0.2904771 -0.63273424 -2.016045 0.29152048 -3.4746892 -1.9186373 1.4364176 -1.0193499 0.70862985 3.086373 -4.015627 1.5408612 5.0789747 3.6358953 -0.01905945 2.142447 -0.40403116 -4.805414 1.8186072 -1.2408078 -3.376481 1.1524326 -2.9042833 1.392897 0.23534645 -0.13048458 3.0406337 -1.864184 -1.4415989 -0.32895577 -0.84253806 1.3615336 2.4260647 -0.78726304 1.8014768 0.35030413 0.8785591 -0.020460218 -1.1886923 -1.1436111 0.5198121 0.70559824 -3.502144 0.75628 -0.705422 3.6698616 -1.4914762 1.6314204 4.2550955 2.3091283 -0.6580585 0.9858487 1.3798698 -0.9235176 1.4257865 -3.257853 -1.6137 -1.0277234 -0.20633951 -1.905191 -1.3321276 -0.22061813 0.2535126 -0.06495854 -1.4755287 0.1510421 0.4851489 -1.5518271 1.7454562 2.4491973 0.77090764 -0.3167645 -0.033523798 -1.6480789 -2.2185564 -2.7401607 3.9264686 3.7813106 2.816323 1.6225582 -1.1830845 -0.33735433 -0.24244277 0.18876736 -0.33214366 0.35100305 -1.4206818 4.4733906 -1.589902 -0.94401443 -2.80267 -0.54067504 -0.12351744 1.0161763 0.7485694 0.8037879 1.3931674 -3.4132094 0.3607148 -0.25409415 -3.9590623 -3.2144995 -0.44679654 2.089261 0.45878065 -0.78359455 -2.38357 1.2344248 -0.9946759 -1.89059 -1.0858017 -0.4987462 -0.5549331 2.6833344 -2.150381 1.4527129 -1.236956 0.19820477 3.2560008 1.4216942 -0.0549082 -1.5630507 -1.6497264 3.5082974 -3.0080092 1.6930304 2.519078 -0.8635074 0.35882503 1.1476989 0.28575808 -3.596198 -1.7555751 3.95031 2.521028 -0.5297859 -0.89605916 2.4036121 3.2388468 -2.1789994 -0.5823709 -1.8962381 1.2367796 4.714587 -4.0569806 -0.7825445 -0.43607077 -3.0221753 0.93011373 3.5416784 -1.6835464 -6.741205 1.1845781 -1.0995822 1.3037708 2.3850567 0.35561883 -0.23922575 -3.9869976 -0.90314347 -0.46932635 -0.79560643 -1.3066263 3.1983163 -1.0683428 4.1110797 1.8630962 -0.38433766 -2.378777 -0.28563875 0.53850657 2.907495 -0.5804582 1.1158153 -1.3832543 1.6235535 1.2293911 -1.6079402 1.6048356 2.2990687 0.08337584 -3.8993518 -1.1925261 1.8551039 -0.8594949 -2.9202166 1.311084 -0.95427394 2.091656 2.5308802 -0.22970468 -0.17408329 0.18877879 -3.1746812 -0.9407838 1.2803574 -1.5065365 -0.7937728 -1.2796975 1.311897 -3.4382057 1.3548379 0.77861786 -1.8844568 -0.8759614 -0.47761366 -1.1725622 2.13821 1.6596628 0.107786894 3.152562 -0.16798334 -0.11969583 1.6843342 -0.0578849 -0.49973226 1.9235628 -0.23143208 -1.7960328 0.63316256 -3.5436034 -3.0525358 -0.9894855 -2.913337 -0.69169617 2.8021083 -1.4284526 -0.3478526 -2.7367291 2.0017447 4.823406 1.4750631 -1.6241921 -1.4597324 0.39639726 -1.549364 1.0564142 1.2059815 -1.5669285 0.3337039 -1.0524819 -1.5981445 0.44090307 0.2429308 -1.0756066 1.0476518 -0.24626046 -1.1692603 0.64436245 0.12682386 3.5160499 0.7505773 0.41388708 -1.6396413 -0.6422347 0.7999345 -1.3718902 -0.05310771 -2.8344207 0.13898836 -1.8920292 -2.901765 2.1653726 -4.2061534 0.058774307 -0.16873695 0.2368894 -0.30793685 2.5098145 0.78135395 -1.3851762 -0.27854842 4.7612414 3.452268 -2.2022266 1.9565419 3.0416296 1.0653961 -0.42990467 -3.0544775 -2.754795 -1.8428665 2.617953 2.9675043 -2.3190618 1.7202528 0.08674769 3.065668 0.81794804 0.60595703 0.44621736 2.5622342 -1.0171474 0.07558356 -2.8880472 1.3379252 -1.383787 0.63179433 1.0653038

Ent-diltiazem hydrochloride is a hydrochloride salt resulting from the reaction of equimolar amounts of ent-diltiazem and hydrogen chloride. It has a role as a potassium channel blocker. It contains an ent-diltiazem(1+). It is an enantiomer of a diltiazem hydrochloride.

-2.3328 7.308614 -5.1009398 -1.4598867 0.5581564 -7.0876727 -8.151017 1.6037545 -5.8712835 5.4417133 6.5057096 -7.185155 0.84892344 10.072358 5.1408916 -1.1968428 4.081326 0.8768629 -12.2671385 5.8614454 -2.6139696 -3.3241537 -2.230905 -7.4963202 -0.851763 0.19865626 -1.3641077 9.939355 -1.4298599 -8.816714 1.1448512 -1.3292067 0.58019406 6.969319 3.1143525 2.6078715 -0.44129062 5.989512 -2.1422594 -1.8656931 -3.2212718 4.8339515 4.408081 -4.827809 -1.992385 -3.7818923 7.315743 -5.540046 1.2872173 2.0671628 7.2355657 -3.6877837 5.8880386 1.1757517 -1.3434042 -0.9266408 -3.1360664 -5.51845 -6.1534286 -2.8591688 -2.8894825 0.88864434 -1.2561091 7.4898 -3.2489269 1.580854 0.38062295 -2.258789 -1.2245784 1.9126065 -0.16520816 3.089535 -3.6802914 2.5073414 -1.8746116 -3.6822073 -6.939748 8.180035 9.094738 8.268555 0.72036684 -3.5709076 0.41449565 2.550954 -0.49120378 -1.406335 3.863417 -1.6090311 11.512364 -3.3079028 -3.0795388 -4.1035295 -0.70438915 2.2557042 -1.7598913 3.0526805 0.7820998 -0.044845 -1.3057296 -0.6454196 -1.5952058 -7.3775587 -6.3406563 -0.6601794 2.6944869 4.40416 0.5205721 -8.695401 -0.28296304 5.6914067 -4.865645 -4.1666894 -9.283098 -6.1260114 8.19964 -3.8297586 3.365912 5.1562333 -1.1903052 6.66592 1.9744146 -1.0862725 -3.4992707 0.49026895 8.768264 -13.114727 10.010834 7.366304 0.90844095 6.3357816 8.161341 -1.4881781 -11.734805 5.944253 8.940596 3.919014 -0.42355096 -2.8102996 2.8953485 5.6365523 -5.545431 1.2212445 -0.54358387 1.9718149 12.215697 -7.595697 -1.1293144 4.7500315 -8.161227 2.432205 9.393117 -6.36623 -12.57416 3.1784327 -1.9988731 -2.338218 4.7865977 0.45055425 5.185761 -8.971715 -4.7974687 0.36321124 -9.765044 -3.2378192 4.3839836 -3.7169268 14.537911 10.214554 -5.897575 -1.8822644 2.359526 2.5305493 7.9894557 2.945645 3.3077254 -6.7630076 6.459864 5.1811423 -10.769989 0.42267865 6.8536453 0.9937322 -8.735771 -3.8471477 3.5786867 -1.9728407 -7.880591 6.071123 -3.4005945 -0.74207646 9.621937 -0.9004181 1.7427132 -0.12777615 -2.4713485 -3.022874 3.8144863 -0.5394586 -0.9259159 2.9761496 3.6358209 -11.190859 1.4403116 2.3424022 3.95629 0.88639057 0.97508126 -1.8731678 4.656802 3.5742066 -0.53374565 6.084935 4.599957 0.13790064 5.2913795 4.2400312 -2.6385882 4.467505 -1.2708746 -2.600654 4.262844 -10.047071 -7.0241 -2.942175 -9.461684 -1.9247228 5.6355023 -2.249953 1.1962401 -2.1689906 5.8733087 10.30707 1.5265441 -2.4851813 -2.2550304 2.837356 -4.395974 -0.20649278 -1.7773061 -2.2766006 0.17347223 -5.156427 -3.7795565 -0.10981476 -2.8213274 -2.1556072 5.134387 0.9718715 -5.5706983 2.610031 4.052369 7.5420933 4.196997 0.49364844 -4.867161 0.14720559 3.5290995 -5.782976 -0.3838681 -6.213513 -0.069587976 -3.4153721 -6.1149397 1.1058877 -6.122392 0.37916613 -2.0665343 1.7183168 2.621469 6.1971064 0.56175613 -5.4121714 1.3455203 10.246393 12.596412 -5.7459197 0.5160653 4.5093303 0.27914035 -3.0811641 -13.02513 -8.136838 -7.4427447 7.253926 4.0344753 -3.596257 7.001397 -1.5751524 5.8768935 1.8344396 2.4629319 0.4946331 11.219077 -3.3722339 3.2093098 -9.825875 2.4166634 2.8202608 3.5611396 4.816635

D-GalNAc-(1->4)-D-GlcNAc-(1->3)-[D-GalNAc-(1->4)-D-GlcNAc-(1->6)]-D-GalNAc-ol is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with two D-GalNAc-(1->4)-D-GlcNAc moities attached via (1->3)- and (1->6)-linkages. It has a role as a carbohydrate allergen. It is an oligosaccharide derivative and a glucosamine oligosaccharide.

-10.2614975 15.111953 8.562962 -7.417807 -1.2008069 -41.485126 2.6342564 -0.39431396 18.713356 9.751553 5.7231627 -10.947691 -16.805737 5.5890613 7.7756615 -5.6918855 8.396911 -19.546024 -46.8479 22.552673 -15.122202 -33.619743 -22.98443 -13.418711 -15.966606 3.5599945 9.9689 14.306534 1.6548257 -17.875965 7.3153024 -8.844209 3.5386486 19.507753 31.532082 6.8621955 -11.063872 22.57558 5.1483583 3.7027907 -18.04884 8.591621 -4.1844645 -0.12352884 -9.437013 -1.4069902 -1.6342964 17.245077 -3.4584131 43.66464 18.779984 -4.4504805 21.345573 6.9605503 32.778255 -1.6208184 -2.8260086 22.595072 -7.3494163 -7.990425 9.275921 -16.55469 10.193598 12.822256 -16.145367 4.1594954 15.016297 4.9554906 -0.23396121 -10.977444 2.440632 12.153992 -27.367527 6.332877 -6.164423 -11.818649 -37.418266 19.545918 0.5526731 8.004118 -26.17451 -15.796721 -12.097694 9.665375 15.34273 -10.691581 17.988426 8.46481 23.45967 -4.813511 -4.650361 -0.08846926 0.017516658 12.884002 -4.708034 -3.9674056 17.159195 5.6654716 -2.0579438 -5.363875 22.526854 -0.8059403 -27.941126 -5.714537 12.832113 2.2595382 -9.702563 3.5174403 2.5679176 14.862848 -17.570602 5.9904137 -0.7070226 -3.1376545 28.786901 -19.64945 -9.280774 15.823682 19.432236 18.971766 17.561802 8.9962845 -22.486887 -6.5592833 17.28315 -38.53941 37.843376 23.270388 -23.471563 18.630457 4.4224405 13.992982 -31.287794 37.554188 41.383266 4.698059 4.5226464 -7.2370486 43.326996 25.664831 -16.218534 -3.5894613 5.906338 14.621513 47.55839 -26.672106 -13.127979 36.04911 -26.67749 2.4338217 14.185004 8.241999 -24.395302 12.627142 3.718515 8.120892 36.509613 23.0266 44.70219 -10.420255 -41.46419 -0.14840856 -20.415255 -6.66895 13.565215 -5.927489 54.61363 17.078926 -25.577501 4.8231773 15.312069 25.609497 17.927736 -4.0308204 -8.375024 -2.6087718 37.68757 35.07936 -12.326002 -14.6596775 -17.814896 2.9013638 -21.261055 6.0301747 4.5768576 -3.8037615 2.3998709 -12.246838 10.771924 2.9826074 17.316055 13.146807 6.6200695 8.561413 2.4954882 12.788606 6.7854266 4.8375664 6.184873 4.0719123 -2.4917624 -3.41591 11.655206 28.121105 9.587063 -3.1219544 -1.451021 2.0108848 0.23639104 13.512811 5.4896817 -7.558147 -12.068749 -6.869723 -9.326173 20.478985 -8.666909 -0.51321626 13.754318 -8.69717 -3.338945 6.0628357 -6.1214323 20.619839 -13.615669 -14.2724495 -19.590036 11.8249035 1.0180236 17.36948 -1.7771544 5.427394 -1.5401878 -0.64127636 0.37982205 1.9046452 18.50661 -0.9608549 -30.946404 -12.706935 -1.2571512 0.8822261 2.1489685 -11.2996025 19.157957 3.9197 1.1451094 -13.744929 -8.307466 -0.06159486 10.68217 8.709726 -8.344327 12.404208 9.377886 10.79299 4.14111 -27.522839 -10.13629 7.279826 -7.872437 -16.009563 4.009689 -5.412037 5.046878 -6.4214573 13.42071 14.401169 25.29335 -11.216447 1.7098806 -0.36382055 2.6703062 4.5736074 32.230293 29.066563 -6.317685 -14.104987 15.801765 14.300615 -4.24817 -0.4580537 7.6521835 3.7994146 25.067183 -17.056633 -10.610299 -3.1193266 25.989454 6.761201 19.541426 -14.098045 37.90123 -10.402891 7.5547442 -36.52098 -9.16582 -4.9372325 20.177494 9.830371

Alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol) is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9GlcNAc2Glc branched dodecasaccharide alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Glc-(1->3)-alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).

-6.993607 44.415222 19.797674 -10.320172 2.3951223 -103.85897 9.219711 6.1897554 58.220627 27.689571 3.792572 -32.574734 -42.49214 41.28796 29.966295 -22.591516 29.973799 -38.815395 -132.78064 54.018394 -30.987736 -76.66052 -61.19508 -34.947716 -54.562675 11.451187 12.990741 48.505585 1.0387619 -34.432274 8.387118 -6.8712983 16.768726 46.870453 98.27888 3.598772 -23.14708 57.14481 8.83905 -2.5213675 -51.661446 15.493935 -13.037945 -4.1625986 -26.61026 5.0159416 -3.4420629 35.242214 -4.6062355 106.684654 45.15668 -20.043888 56.385864 15.194288 82.23289 -4.192143 -21.987398 41.275787 -23.009312 -19.660969 23.635761 -45.08182 6.6577067 43.24521 -31.730955 1.9006939 22.358274 14.973405 5.736603 -38.07368 8.106188 28.731749 -60.61883 28.999035 -0.471546 -28.381563 -90.60296 63.275646 -3.0258455 8.5955925 -49.08738 -34.56158 -27.055105 16.863424 26.118193 -9.679597 50.730755 12.788714 48.14458 -22.733892 -6.8319616 -0.14312896 8.907927 12.903185 -9.577375 -26.477552 49.7426 13.599051 8.150434 -17.537483 52.59501 0.608485 -74.926285 -7.0631876 37.35199 26.493103 -2.62557 5.4228177 16.072067 31.379145 -41.264942 32.109753 8.829924 -11.93809 71.50292 -48.790512 -28.058214 25.794415 58.811806 51.09733 59.598095 20.01062 -57.292953 -11.318271 31.637642 -115.71519 89.84662 50.32952 -63.182156 49.44282 8.441562 15.296286 -68.251274 85.68144 117.11949 21.066322 30.391161 -10.983399 92.337654 75.474174 -49.46779 0.54203266 16.593271 28.42074 118.014404 -60.61873 -40.953426 86.963745 -78.362816 16.075298 43.795673 20.517677 -64.54747 23.981165 0.77768624 32.590748 96.92303 66.15957 112.70219 -27.047956 -102.307686 9.555523 -49.066185 -11.8311825 33.20639 -14.985752 144.23686 46.101723 -59.447445 1.7347109 45.52757 67.61666 39.784603 -12.009491 -22.623817 -1.0652373 78.12219 68.01845 -19.0382 -15.708925 -53.68373 13.2202835 -55.53808 -0.7988901 17.487936 -13.792205 14.787886 -41.35037 17.213411 -3.8366847 33.01312 43.102776 15.108527 28.027016 4.218421 40.12907 14.779627 4.2607055 9.426391 16.194548 0.52014303 -6.975009 35.09439 73.45435 29.316662 -7.3773303 -13.132656 -0.9869869 1.4302809 45.377182 4.65859 -10.984664 -41.07099 -30.092705 -24.572384 38.92109 -8.221558 3.397401 36.35617 -33.527397 -16.121288 -0.84354913 -8.013117 50.91474 -33.80496 -44.772217 -54.37518 16.507345 24.215618 25.780867 3.367556 17.30716 10.361659 1.4512255 -8.295329 6.6737976 64.62541 -10.475034 -73.48323 -38.642822 -17.850578 -4.3558455 -0.58348507 -16.02772 43.61591 15.946395 4.521416 -38.155113 -14.65311 -1.9453653 19.497034 15.296692 -28.36803 28.53949 35.96755 41.371952 3.0161066 -82.25177 -37.345276 16.81191 -38.43636 -40.953297 9.353799 -6.4028544 15.953383 -16.249811 40.45602 27.827353 50.74929 -13.30978 -0.23227596 2.7008066 10.546157 1.331475 80.7217 79.80609 -7.945655 -37.297497 39.98013 30.900019 -1.912543 -10.018756 -1.0064123 -2.3173256 56.128006 -47.11842 -30.036764 -25.250196 69.4753 22.626043 29.45278 -24.591856 90.455246 -6.5446424 23.772562 -76.96994 -12.370319 -13.115944 43.56764 22.935234

Kaempferide(1-) is conjugate base of kaempferide arising from selective deprotonation of the 3-hydroxy group. It is a conjugate base of a kaempferide.

-2.5487728 2.9759626 -1.8245533 -3.1155064 0.15313114 -8.60733 -5.723184 3.1856105 -0.36463737 1.1026769 7.848113 -9.123471 -0.2382135 12.246729 6.8853035 -1.1634436 4.8864055 -0.4541109 -11.685985 4.9169044 -4.2628508 -5.932622 0.33494616 -5.997678 1.4535514 -1.1261219 -1.417183 7.8113985 -3.0042806 -2.7123456 -0.59631324 -0.5778979 4.874148 3.2946527 0.87463117 4.6254086 -0.14228132 2.2154262 1.3822638 -1.4909594 -0.8443234 1.6325029 -1.0951374 -7.5449767 3.179404 -2.2797112 8.411874 -4.3657002 1.66216 6.460503 6.6284313 -0.3615774 2.8014734 4.890569 -1.7032592 1.6414661 -5.8615985 -5.614161 -3.8458276 -1.0904179 -2.9988425 -2.1909301 -2.9547803 0.296086 -0.4874478 0.0084165335 1.377544 2.114273 -1.6371045 4.7269406 3.4684234 -1.7480944 -0.7240982 1.287857 -3.1622636 -4.639177 -6.80001 10.786125 8.424129 7.5363126 1.0006806 -5.6546392 0.04678598 -0.6808675 1.184068 -0.96000177 -0.74723685 -2.4380074 9.980123 -4.1478763 -1.6321434 -7.1829977 -0.4955374 -0.8974141 2.2367284 0.9867494 2.173566 -0.3076967 -4.9579206 0.9531698 -1.1101944 -7.7439804 -7.642576 -2.6783748 5.384877 1.9928874 0.43563914 -5.0308347 2.8785546 -0.85320544 -5.150041 -1.6128721 -3.106257 -0.7570353 8.173681 -4.124069 1.5720229 -1.783799 3.3801596 7.5881424 4.7634063 -0.10190158 -5.2180233 -2.8720853 8.395525 -6.87202 4.813803 5.863886 -4.697556 1.5721493 3.6190329 1.5781792 -8.055899 1.1915228 10.441283 6.3659277 -1.9450586 -4.9186897 3.2993352 8.008309 -2.984632 -2.283541 -3.0575268 5.613729 11.058503 -6.5515037 -1.1180115 1.1228958 -5.6649895 0.1757083 9.212571 -3.619061 -14.508029 2.6372566 -4.157429 2.316293 5.994943 0.8151326 -0.07035215 -8.144379 -2.6078205 0.26633847 -1.8157247 -3.5733616 10.892526 -3.8454018 10.961857 4.9371123 -2.7498422 -4.4306145 0.9428692 2.5711298 6.730368 -3.211244 1.7435906 -1.706474 4.8384557 0.3200134 -3.938063 2.9144611 4.6776395 -2.036044 -8.855939 -3.721467 2.7886147 -2.065249 -6.454981 4.225648 -0.43097538 0.7745114 5.3847456 -1.6074251 0.70184124 0.8279363 -7.545687 -1.8319573 4.0101795 -2.3821483 -2.400822 -2.1793418 1.0976282 -9.073784 1.8491529 3.1856508 -0.4614186 0.025017418 -1.2211668 -1.9845297 5.315114 2.3958476 -3.2402034 6.6310763 0.6014088 0.4166292 4.620551 1.1994652 -1.0713569 5.4676843 -1.4468334 -3.9508643 1.9349902 -8.951245 -6.376652 -2.4516249 -5.7241406 -0.97949046 9.469994 -4.029875 2.5016863 -6.1359043 3.7002594 9.649648 3.1089904 -2.4519687 -4.5596805 -1.2922864 -3.011261 0.69218457 0.35907125 -2.4822137 0.9281968 -6.4801292 -5.3806148 -0.01211305 1.8018249 -2.2933755 4.666271 -0.12653479 -3.2506964 1.6044694 0.2093868 5.420371 4.756752 0.22597104 -4.422732 -0.963142 3.2371793 -5.7951803 1.9326918 -7.5556855 -0.6675178 -5.767993 -4.9705415 5.5135417 -7.7090874 0.04305324 -1.5516484 0.93803924 0.32671362 5.290693 4.8620634 -3.0249436 0.13145924 11.317013 10.739142 -1.6538403 5.3512044 5.115535 2.5561254 -1.202378 -9.430839 -7.60552 -6.222135 7.144432 5.381128 -5.333193 3.9384463 -0.14588332 7.5009375 2.1528625 0.94576854 1.4232146 7.7527013 -2.7244291 3.2565935 -4.640394 2.3428245 -1.2085987 2.4737377 4.7511725

Epi-progoitrin is the stereoisomer of xi-progoitrin that has S at the carbon bearing the allylic hydroxy group. It has a role as a plant metabolite. It is a conjugate acid of an epi-progoitrin(1-).

-2.8215427 4.910712 0.8363246 0.2658998 -0.4172641 -13.600178 -1.1101729 -0.42146093 3.4070618 6.193355 1.5600933 -6.81429 -3.5611982 6.967851 5.429064 -2.3269227 3.5813785 -5.6944203 -18.245209 9.411443 -6.797599 -8.117183 -5.973509 -6.356636 -5.951847 0.56517506 1.5447211 6.5400863 -5.0346766 -5.0682764 -2.3272512 -1.2344269 -0.5347717 8.239543 10.302867 2.9387865 -5.5475307 8.586101 -0.114919156 1.059855 -5.2079034 0.11546147 0.52809966 6.452879 -5.341427 -1.48509 2.4938095 1.3081847 -2.6099646 13.22072 5.5751843 1.3930597 8.894806 2.725413 8.041608 2.2364736 -5.2093787 6.7807097 -1.2464447 -2.99745 3.5737631 -7.9478383 0.8635625 6.1867037 -5.287946 0.51486367 2.0613458 1.3375405 -0.4677803 -2.96347 3.696901 2.4359677 -5.1433496 1.8703433 -1.5618081 -4.2585998 -12.282328 8.336192 1.7381952 5.338413 -4.3572087 -4.5677977 -1.7257253 5.1582413 1.7999344 -2.6368082 2.0773735 2.6383574 6.4289804 -1.3828384 -1.1121305 0.018535137 -1.2550946 3.907341 0.8586448 -2.2266335 6.040339 -1.2117746 -1.1105968 0.10178876 2.3074698 2.0204854 -9.606035 -0.12328641 4.67696 1.637545 -2.2537448 2.0071244 2.2851782 3.4949043 -8.727012 1.9257258 -0.56366616 -2.7852192 4.3915086 -4.155008 -2.4273295 3.5237012 5.0755444 8.1833315 6.7530723 1.87857 -7.1410327 -5.176183 5.5225606 -9.610501 10.455368 4.4385705 -7.0942574 5.62842 2.524589 -0.070712 -5.328366 8.998551 9.51488 -1.9657304 2.8474371 -3.1277423 9.261768 5.6946783 -7.621775 0.3032499 2.5665631 3.221723 17.436876 -3.5823212 -5.495126 8.867133 -7.9832563 1.874177 5.304014 -1.8670341 -4.8918815 2.3294647 1.5496004 4.0434985 7.5232334 6.6339545 12.394175 -2.2479866 -10.504558 2.3823779 -5.1932263 0.10788769 3.4365506 -1.4635906 16.04099 4.4869523 -4.321109 -0.16617486 3.8213282 8.075186 4.613067 -1.7852687 -2.1026747 2.9815004 11.883456 9.017389 -1.9557827 -3.670707 -3.865061 3.8050961 -5.05365 -0.50804645 3.399951 0.23904106 -1.4065483 -5.431576 5.618232 1.2152491 7.603543 6.449553 2.5894697 3.2511525 -0.7897224 4.613069 3.5629342 1.6554372 2.766305 -0.68322116 -1.8640115 -5.260395 6.530615 7.2497225 3.2432916 -0.69145614 -1.5097485 -2.0360842 3.7196152 4.7047815 0.020775948 0.70272326 -2.9647946 -1.632137 -0.9923862 5.640223 -1.8980768 -0.8483671 2.8285847 -5.6295004 -3.7630115 0.32430735 -0.53424245 6.6734915 -7.633319 -4.9970536 -5.447986 3.1850927 2.1663947 4.3382096 2.4565725 3.687794 3.0870585 0.9510033 -0.9018445 -0.92169225 7.667793 -0.6531876 -10.108346 -5.2675953 -0.39796698 -3.8630338 2.1364827 -3.2711446 3.7670736 2.6214862 2.584234 -7.7307444 -3.2947214 0.64388883 2.4576044 5.2254877 -2.033243 3.448095 2.476069 2.9676104 3.39146 -10.026556 -4.608952 1.3117632 -1.0570135 -4.7933106 -0.6723798 -3.355187 -1.2009294 -3.140292 6.278562 4.1719537 6.7090807 2.073526 -1.5041971 -2.1668832 -0.5559906 6.4537754 10.535093 5.2560425 0.9521544 -2.5289357 5.8034434 -2.1161606 -5.4616547 -2.6123264 -2.3249178 3.0866032 10.016769 -6.408512 -0.3729604 -2.1126597 10.195842 4.656036 7.0167503 -4.2058473 12.004743 -2.0009286 1.564112 -7.0276623 -0.909652 -0.09638916 7.7140307 2.4283547

N-(4-{[2-(pyridin-3-yl)piperidin-1-yl]sulfonyl}phenyl)acetamide is a sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(pyridin-3-yl)piperidin-1-yl group and the sulfonyl sulfur carries a 4-acetamidophenyl substituent. It is a sulfonamide, a member of acetamides, a member of piperidines and a member of pyridines.

-1.000216 5.5188627 -3.4106455 -4.1850286 1.5116317 -6.7296915 -8.205023 3.706644 -5.2918816 3.9431267 6.7423506 -5.93626 0.1759875 5.4030037 2.7557473 -1.899561 2.5713127 0.73796105 -7.1940017 4.759235 -7.012455 -0.23615539 -3.8635755 -5.957861 -0.19480725 -1.0321553 0.5837398 8.787198 -4.471819 -4.4949675 -0.05075992 -0.44361645 1.8741014 5.05757 0.6595411 3.261602 3.0849621 2.269988 0.40875113 -0.4667092 -3.8288932 3.6357195 5.934152 0.15012799 -4.031542 -2.5356686 8.403348 -4.702102 -3.6173499 3.7917798 6.6179566 1.1704428 4.2358594 2.1907215 -2.6496634 1.2241186 -3.127395 -0.57321674 -6.156696 -1.7700818 3.5119624 -0.8768711 -0.518178 2.4179516 -4.3212843 3.3161976 -0.043534406 0.80993414 0.6557082 1.5127397 -0.22666948 2.9249797 -2.157755 -0.71622497 -2.0931618 -1.5537176 -5.9391217 7.556008 7.610259 7.7109323 -0.47066334 -4.486226 0.23768587 3.8783393 0.32595414 -4.2155643 0.94052374 -2.6121707 10.790634 -3.0358548 -2.3772318 -6.7499537 -3.4295235 4.389634 -1.5880322 4.314624 0.9064684 -1.6613595 -7.2233424 0.53200597 -3.9438353 -4.596589 -7.704095 -1.5557251 4.6642404 0.6400163 -3.8303447 -6.613857 -0.3204983 5.19764 -6.840222 -3.4336753 -1.6018155 -3.0036914 7.9316096 -5.0649147 4.3664756 3.7573001 2.273749 8.511007 0.6548964 -1.5475554 -5.3305387 -2.787395 9.848595 -6.8796377 9.656548 5.4524765 1.7661849 3.7869382 5.3020616 2.3736904 -10.2014065 6.2095885 7.3026114 2.0556402 0.71443003 -5.2801833 4.0527334 6.9371986 -1.1315224 -0.9294056 1.9161296 4.532306 9.64602 -6.265078 -4.3895283 6.321187 -6.486287 1.2356323 7.3460875 -4.368177 -7.5424385 0.26720786 -0.29419294 -2.7741613 3.5429013 -0.43508875 3.459196 -6.810124 -2.9401414 -1.3210344 -9.474616 -1.9981923 1.2159452 -6.9494443 11.312547 3.8971841 -5.030488 -4.7378006 -1.4866189 -2.3923478 8.0240755 -1.2586298 2.1246204 -3.272516 3.250078 3.7575374 -6.1382866 0.16363771 6.1547213 2.1414313 -5.3648596 0.8108726 5.5105553 1.0590079 -3.8712916 2.1720116 -2.8503902 1.0744033 11.136754 -0.3708528 3.559174 -2.7907302 -4.8645153 -2.8667715 3.513461 -0.51338536 -0.077169 -0.28181747 3.5726185 -10.651013 2.9154568 5.315084 2.015636 6.356444 2.300041 -0.27098018 5.932275 7.892693 -0.5875973 4.8263583 0.7883028 3.679449 6.0628386 2.654992 -1.6193155 -1.0734702 -3.6218727 -0.9820707 4.910607 -9.10377 -9.022908 -4.309414 -4.248223 -1.0899407 4.5478997 -2.2868898 0.49897888 0.15737885 -3.0518117 7.2694225 2.0141091 -1.2760724 -0.9233433 3.491983 -2.4666183 1.5249172 0.17005017 -2.364282 -0.26482454 -5.9473143 -6.119403 -0.18022186 -3.609511 -1.8118298 6.953676 0.7674279 -6.261519 0.92381316 4.101159 6.9333105 6.6887126 -0.61966705 -7.005236 2.572125 4.9171596 -5.5510564 -0.0921179 -6.1353803 -3.5532267 -1.7958232 -4.0607915 4.445477 -7.6020784 -3.1327002 -3.4591353 1.9524578 3.4895215 5.976666 1.5799669 -2.0911524 1.0522158 10.006409 12.180085 -6.9710045 0.9348534 1.9468088 -0.5321851 -1.281385 -10.267809 -7.1132016 -4.5620427 7.164648 5.6102204 -6.932769 3.404789 -2.8135865 6.040347 -0.62429166 5.935984 -1.5004243 8.523479 -2.3657615 0.59059465 -6.7294445 0.5572647 -0.31297305 1.328275 5.0251346

HP_dp06_0003 is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose groups joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNp2S6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNp2S6S(1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNp2S. It is a heparin hexasaccharide, an amino hexasaccharide and an oligosaccharide sulfate.

-10.954605 17.882988 -1.180201 3.6175225 4.330328 -74.17308 3.5392022 6.152511 31.895927 14.775972 11.181001 -19.923565 -29.213354 21.031857 29.167551 -19.920967 6.034584 -22.329588 -70.849655 40.86418 -35.83232 -40.840797 -24.309654 -19.197092 -20.660482 0.29440925 4.5075564 21.004679 -14.739524 -10.746364 -5.1096096 -1.4396795 5.2454867 38.949226 37.544792 12.661448 -16.343782 34.609776 1.0755851 -4.7672 -26.281082 14.340401 4.5868406 12.508701 -16.818823 -3.5703163 10.115021 3.5919814 -12.43487 62.1553 19.872486 6.056172 37.850246 17.566143 31.600971 16.961683 -26.88008 28.468397 -15.673461 -12.473869 22.540695 -20.6428 -1.5811126 14.18486 -33.56318 3.8409834 16.053743 15.688737 7.6470475 -12.398538 11.349216 1.35511 -20.730618 8.192588 -5.9220195 -30.00082 -55.6155 42.89171 16.268387 27.76276 -14.036378 -26.15073 -12.59156 16.712425 13.185492 -13.513912 -0.83014697 14.8665905 27.971407 -6.2835255 -1.069953 -5.39604 -15.9278965 17.068611 -4.824159 -12.084596 40.700428 -8.495597 -4.0458856 -1.2541778 3.662575 0.0756059 -46.509804 6.4936633 26.79801 8.915422 -15.285039 -9.868921 7.373669 10.471904 -46.318905 17.683277 14.479277 -10.137092 34.18228 -18.589655 -5.1369944 20.766722 20.903072 41.751118 35.491447 9.430796 -36.927086 -32.808426 31.368876 -46.14481 55.82878 12.310605 -31.559956 23.856325 6.826579 4.104116 -25.83383 49.810062 52.493504 9.707897 27.808027 -18.032837 37.725056 37.698563 -28.999596 -6.161279 7.5913196 6.830552 71.8419 -18.646046 -28.582375 44.630154 -25.214447 0.19529837 32.621384 -6.792993 -3.7610927 -4.5747375 0.9485105 20.151794 50.972836 15.188261 47.947018 -6.8184648 -45.052242 2.4551928 -32.414894 14.665622 14.828292 -13.113209 75.39783 15.674627 -42.030895 -11.241073 34.09193 30.1275 29.711721 -3.8683112 -9.7634735 8.876035 46.14379 45.026466 -9.404073 -7.4233146 -25.24378 26.733717 -32.561535 2.6447265 8.927119 5.392777 5.6160326 -16.287914 18.004559 0.42291522 25.546553 22.897858 21.954933 27.534554 0.24397494 3.368674 23.959316 3.7088797 0.137966 -0.19239293 -11.539453 -26.937565 31.233252 47.96004 16.950008 9.322618 -3.828118 7.2623863 6.24613 35.10347 -7.528024 -6.5210934 -23.288525 -7.740401 -0.49457055 20.834322 -4.797191 -12.61812 1.87411 -20.014166 -19.925179 -5.8687963 -18.022558 28.01488 -9.180296 -38.119816 -22.497963 24.225239 17.08395 18.149998 1.3506814 27.674828 7.989259 9.148807 -5.2027383 4.7402253 35.318535 -0.22816508 -48.228317 -19.692234 -7.807278 -8.754076 -6.306298 0.56138265 10.017342 4.776329 23.286966 -28.615189 -15.69425 -12.932923 7.665878 16.799122 -11.203043 16.286345 0.877344 18.542698 5.7185397 -42.8204 -10.817185 10.232563 -13.129558 -18.932594 14.607576 1.7929494 -0.4236754 -26.474419 15.786378 20.514017 20.550756 6.0805006 5.2076774 -4.4658237 2.2336392 22.29374 50.36145 26.963247 -2.8038821 -22.282328 29.327991 7.203838 -12.790062 -10.272601 4.972214 18.007683 46.116047 -37.885544 -0.7387225 -11.250432 45.2064 12.468675 33.32711 -32.98855 54.2354 -9.742983 3.6505945 -40.39325 -10.17706 -15.485825 36.52268 12.820287

Tripropionin is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by propionic acid. It has a role as a flavouring agent. It is a triglyceride and a propanoate ester.

2.0202436 5.557033 1.9731112 -4.6944003 -1.778436 -4.7837524 -2.731729 2.0985718 -2.9126976 2.4137154 5.6012335 -2.9923592 1.5281249 -2.6561365 -1.6938349 -2.0347984 2.1959848 2.2763674 -6.1002827 1.7603233 -2.288155 -2.0613592 1.3639474 -3.7956047 -2.155494 -0.961752 0.19129845 4.8884587 -2.6512284 -6.0224953 0.83186746 -4.4837503 -4.4492636 3.7142644 4.5138464 3.276516 -1.0506135 6.350555 1.2536387 3.7294202 -3.0069737 1.2742176 -0.80993056 -4.850324 -4.4067535 -0.38411808 -0.8188757 2.683829 -1.212704 5.334661 6.3399096 2.0636997 1.7191254 2.8630676 3.1455288 -1.5691848 1.8315814 -1.4735786 -2.7093532 -1.5831249 -0.22135404 -5.4458723 1.4758984 7.313744 -0.3210495 2.8407245 2.8279095 -1.268942 4.904146 1.5885358 -0.83604425 1.4121033 -5.3296747 2.5271053 -2.0322115 -0.30393726 -4.779118 4.4731708 1.3947855 3.330545 -3.4143999 -1.0659106 -1.6192118 4.0008755 3.3179178 -0.83580685 2.0795393 3.8641174 7.9423833 -3.2172089 1.1723272 2.0256395 0.7883545 2.4384565 -0.55235136 1.835096 4.1286826 -1.0630544 3.6136086 -0.6434638 2.6953027 -0.74241555 -2.5796132 -1.7713308 -6.557963 -0.47658205 0.04165721 -3.4576054 -2.1308267 6.5992565 -1.7149274 -1.9281918 -6.4865303 -0.60266244 0.7770853 2.3898017 -1.4199448 3.9604778 2.1754565 2.0269282 4.527514 -0.6639406 -1.7705255 -1.807183 3.4031196 -8.197089 6.8793087 8.195703 2.7269826 5.838654 6.461487 -0.4717322 -5.8539605 6.9141574 5.5331817 1.711221 0.105299026 3.1342628 8.888551 3.3779383 -3.2644868 -0.5777056 -3.8398135 0.60988283 6.7685623 -9.824652 -1.2646645 5.0879993 -2.7351625 1.9711419 0.4104988 1.6681399 -4.89015 0.41266763 -0.5462758 0.92122775 5.1109886 5.8129 9.461057 -3.194275 -8.78593 -0.23141807 -3.567315 -4.7817965 1.3852534 -1.8215215 8.298369 4.714204 -8.027681 4.141523 5.121514 6.3915215 0.6151989 3.1546485 -1.86317 -0.6236311 8.6814995 6.0218987 -4.7712493 -5.6821613 1.818961 0.45246637 -4.604774 2.9560366 2.4433782 1.4227412 -2.6006558 3.3047266 0.88220054 2.3027291 1.8971337 7.0567365 2.3617692 -0.38939583 1.3146929 -2.5139923 5.4719486 4.1295595 0.31862268 1.6274382 -5.159267 -1.004027 0.6143661 4.3683643 0.41691107 -0.30302012 2.4222 1.6380169 0.5534816 4.535821 -2.8658392 -1.7922156 2.9108126 -3.5385995 0.96730405 2.1488917 -3.3618581 -3.2052515 5.788394 0.8637178 -1.3900219 4.66798 -5.2103105 4.323928 -9.675082 2.5491824 -2.5836644 4.008626 -3.5323799 1.0775962 5.081752 3.0321057 -2.915825 -6.1331735 2.3914382 2.927648 7.5709243 -1.3047905 -5.416431 -2.4267192 1.2319195 2.3163908 1.8272915 -0.628777 1.5208836 -1.9784218 1.1432745 0.35451478 -2.53308 2.2212348 4.2867455 0.7586423 -1.30596 -3.1549187 1.3659354 -1.7218591 3.0371594 -2.3370566 -0.27190864 -1.1276674 2.2115848 -3.1314285 0.120286345 -3.3944993 3.7661738 0.06486826 -1.0753951 -0.38624972 3.619881 -2.7455869 -0.96552354 -1.8889445 2.5448225 2.6210656 4.361196 5.0302224 -2.889412 -4.3106823 3.5861974 -0.032279126 -2.6867177 0.5868512 -1.1021309 1.3168254 4.717361 2.6554425 3.1953294 -4.897441 2.3164132 0.7812258 6.8321247 0.66858387 6.7203655 -2.8282018 2.642731 -6.7911415 0.488901 -0.9556775 1.6383659 4.9082174

4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid. It is a conjugate base of a 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid.

-3.5589144 3.7212253 -5.391847 -1.2522584 0.6636414 -10.035427 -9.81924 1.5282965 -5.152807 5.715641 9.746895 -9.979383 0.21955596 10.78515 8.353026 -2.0060265 4.1383286 -0.47847056 -15.489967 6.171094 -5.8415723 -1.6088058 2.8072891 -5.5284333 1.4292189 -3.2362463 -1.8618937 8.231066 -5.3022594 -5.3486166 -3.880276 -1.079201 2.7723446 4.29079 -2.5493183 5.332593 0.059113376 3.3984616 1.1808121 -0.87903994 -2.8215306 3.2163968 -0.724528 -3.2236052 -1.1913084 -3.956588 10.940763 -7.9545302 -2.853205 4.889672 7.0028105 0.93972194 5.017468 4.8694425 -1.8419847 1.1744576 -8.742698 -4.272607 -7.3970866 -1.9545127 1.9784561 -0.68736213 -1.8701503 0.57859755 -2.811648 1.4765518 0.25037688 2.6025443 -2.1109533 4.3625984 2.5938451 -1.0451735 -2.3646715 1.9137294 -3.0971406 -4.312768 -6.787255 8.222348 10.46948 12.3230715 3.027509 -7.0640707 -2.4310281 2.2991657 -3.3729146 -1.3739749 -1.1523991 -1.9526558 9.724797 -0.51496196 -0.79206127 -7.1516986 -3.6468272 1.6209959 2.4012694 3.2737844 4.246926 -2.7035923 -6.536586 1.5464598 -5.58393 -3.5013225 -8.035397 -1.6701375 5.6069536 0.17593518 1.2268385 -7.99531 3.6910107 0.08326443 -8.774418 -1.4679202 -5.3367443 -3.2276514 8.39178 -2.463282 4.7786336 0.32158872 -1.1977178 8.235673 4.349255 -2.8184555 -6.292124 -4.5935283 11.027182 -5.6869187 4.943108 5.8937263 0.4399636 3.7987378 5.3134103 -0.5248292 -6.78497 2.4854321 4.733271 1.3903633 -1.7369905 -9.795103 -0.053581014 6.5667834 -6.7239056 -1.7422106 -1.0110039 2.565394 14.114401 -4.395532 -3.5305076 1.8886495 -6.905222 0.46983606 12.350128 -8.259367 -11.32714 0.16984746 -1.8117619 2.2869008 4.312879 -0.6717948 0.6219571 -6.267543 -1.7802447 -0.6134076 -5.844745 -0.27086502 9.149426 -4.105775 11.46324 4.295813 -4.472379 -6.4675064 2.2560444 0.16493103 8.144118 -0.86990124 4.506959 -1.545783 7.9792457 1.9583673 -7.773798 -1.6704879 8.533562 2.588033 -5.7559853 -3.7629585 4.543864 1.2096539 -8.616849 4.7337923 -1.0782574 0.57098633 9.614637 -1.0290468 1.9963133 -1.3367453 -8.651444 -3.1446142 5.1246095 -0.9315068 -1.9669074 -3.7192054 0.4480943 -14.815702 4.5840297 4.407897 2.8029435 2.4428694 0.50717217 -1.6025693 9.967023 5.2409344 -5.5339627 10.24006 0.75448215 3.0003753 5.694875 1.9341053 -1.9747895 4.493264 -2.3437045 -4.573564 0.8450295 -11.989124 -5.5576115 -3.4628158 -7.4450374 -1.3120397 10.647662 -3.0209856 3.2746754 -4.430002 4.265087 12.811863 1.542908 -0.44562548 -3.7417624 1.8059301 -4.1394935 -0.4497547 0.4401653 -2.7175968 1.7691816 -8.407298 -3.153163 0.937585 -1.8358934 -1.5794783 7.6113157 -2.1846023 -3.0531068 4.628774 -1.0387328 7.8109293 6.713416 -1.5039454 -7.5737276 0.20335583 2.0456452 -5.865692 2.6119735 -6.558658 0.6912286 -5.590352 -5.2701983 5.000334 -7.790198 -2.0484614 -4.7234325 4.4128923 -0.47008586 7.886975 2.9731882 -3.9689546 1.4844996 14.41507 12.470149 -6.33046 5.8187346 7.0771914 3.9503539 -1.7847247 -10.600331 -11.216429 -8.338549 8.322032 9.687859 -6.5796137 10.636588 -1.2910359 5.9549 -0.16662712 3.7337832 -0.10365713 9.040495 -3.32895 2.78455 -3.5187235 0.3704632 2.5831082 4.3892727 5.19751

7-methyloctanoic acid is a branched-chain saturated fatty acid consisting of octanoic acid carrying a 7-methyl group. It is a branched-chain saturated fatty acid, a medium-chain fatty acid and a methyl-branched fatty acid.

-0.13889629 1.1416641 -0.9977923 -2.9957712 -0.9494173 -2.684466 -0.21899945 1.8559765 -1.6483696 0.86620116 0.8763203 -4.863791 -0.15338545 0.010475904 -0.93272597 -1.8339801 -0.23330012 -0.31375098 -3.591239 0.71223813 -2.8608544 -1.9511046 -0.95463157 -4.5220227 -1.1530205 1.4368684 0.64119047 3.9931455 -2.252514 -2.8171344 0.085846126 -1.9059222 -0.5471983 3.5513058 2.8826036 2.7591345 -1.7141924 3.907487 -1.3499498 3.2152638 -0.8850621 -1.7278402 -0.31454486 -1.4067628 -5.1318316 -0.3767714 -0.14891012 1.186809 0.1975373 3.105268 2.323202 0.9436581 1.8142354 2.8987317 1.2495849 -1.5000685 1.1564188 -0.7784177 -0.033488147 -2.040155 -0.76857686 -4.6972485 1.9545033 5.160232 -0.08936938 0.6621254 1.48356 0.7707084 0.9449195 -0.8790631 0.35932487 1.9303734 -3.31486 0.69647646 -1.2869116 -1.1908858 -1.6176578 2.1163025 1.0551676 1.947198 -2.1156845 -0.5239967 -0.819032 2.9839296 1.2711322 -1.4464825 0.4207033 1.2326144 4.624325 -2.0000727 -0.6590186 1.7579229 1.2866613 0.23691952 -0.024392925 1.1151779 -0.1280186 0.48705906 0.088130444 1.8339908 1.2817552 0.5074543 -2.0461035 -0.8309231 -2.2720613 1.3898377 -1.3946235 0.53560823 0.2241045 2.9721625 -1.8059145 0.104404986 -3.7645946 -0.778911 -0.59821737 -0.73062927 0.71334934 2.1959438 1.013735 4.012064 2.7370493 1.9722103 -2.0068057 0.39922938 0.06262847 -4.4080257 3.2763069 4.2975497 -0.35229534 1.003873 5.116776 -2.1772301 -2.7053688 1.2163756 1.87145 -1.0437276 0.6190378 1.71139 6.8287964 0.096655756 -2.9401426 0.054581612 -0.63684666 2.634957 3.7615445 -6.5920444 -2.3999128 2.9297888 -2.965663 0.56074584 0.13226366 -1.4003267 -4.455985 2.1196983 -0.6070048 -0.29752758 2.0340674 3.570045 4.8883505 -0.7944695 -4.073074 0.9559158 -1.5872837 -3.3009143 1.1581979 -0.8289968 3.3559237 3.0629823 -2.0875432 1.3871 0.50567985 3.4834528 0.011610597 1.1136891 -1.333402 -1.5477482 4.624563 3.3070424 -5.0247803 -5.5042834 1.8024952 -0.32454038 -2.0672185 1.3909546 3.2798674 2.0703254 -1.8938026 1.3800031 1.2858961 4.3123302 2.3893504 4.615034 -0.5330333 -1.5601324 -0.35531273 -0.20638451 1.5691489 2.929119 1.9897696 0.20637414 -2.5148287 0.32470772 1.116442 2.9843736 -0.6054484 -2.3044426 1.4384536 0.1835278 1.1003327 0.8395909 -0.3012324 -0.5028374 0.046224974 -3.027288 1.0105283 -0.5406016 -2.8412862 -0.7476289 3.0495365 -0.7242843 -1.4716696 1.6611129 -2.5626953 2.1017504 -6.456332 0.71668273 -1.3417215 2.0049877 -3.2670755 2.7203484 0.7701786 1.157502 -3.023862 -2.135048 1.406973 0.08650515 3.4327016 0.009801999 -1.5386199 -0.2623534 -1.4488304 0.5300416 0.9234283 -0.20061913 1.4902325 -0.16617845 0.35344362 -0.5648567 -2.3574288 0.79613245 3.093509 -0.16342291 -1.2610137 1.1892575 -0.09506525 -1.1517425 2.6606507 -1.4595972 -1.8900117 -0.67473626 0.8885225 -2.2811131 -0.89580655 -0.23412251 1.250165 1.3404781 1.0658836 -1.9228252 2.1654575 -1.5294619 -1.4188491 -1.7803447 0.96503717 1.7873617 1.5530249 2.549064 -0.46968392 -0.13740072 0.64659446 -1.9577563 -3.7137108 0.766542 -0.18277213 -0.32565534 3.2801607 0.48745888 -0.45507652 0.04286398 2.8749743 1.470826 4.357205 0.5793935 2.8972208 -2.051251 -0.66386956 -4.326537 0.7943687 -0.25040445 1.8284938 2.3342307

(3S,5Z)-3-hydroxytetradec-5-enoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3S,5Z)-3-hydroxytetradec-5-enoic acid. It is a (R)-3-hydroxyacyl-CoA, a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3S,5Z)-3-hydroxytetradec-5-enoyl-CoA(4-).

6.748494 23.228437 4.745758 -8.146587 7.098969 -26.518606 -4.215786 16.341862 2.2517254 15.325537 17.88038 -17.151638 -0.45833528 8.607823 5.997958 -8.80058 7.8754544 1.538608 -37.86736 15.010704 -21.380705 -19.282259 -17.923727 -20.659388 -18.0615 9.246194 5.102962 21.817642 -9.385775 -16.083187 0.5824274 -2.3588314 1.6611356 17.852093 23.105797 10.728478 2.749102 23.37445 -0.8269801 5.6837177 -12.716884 -2.2016323 -5.8962116 -8.285479 -23.065649 0.3556564 6.7331524 1.6312048 -2.3558102 13.121282 22.837149 2.2940724 14.658423 12.872188 19.463919 -8.015743 3.2783976 -0.045513123 -7.8569636 -15.431676 4.4168243 -17.288097 12.46609 22.015266 -2.8565462 -0.98258793 6.4793334 0.9566381 6.684333 1.980498 1.4077364 7.1182632 -23.028376 11.362396 -1.2353525 4.4707813 -18.410925 12.824433 6.9859 7.2187786 -11.253096 -9.186925 0.43085086 12.944731 3.096273 -4.040683 13.589231 6.8917785 21.713202 -13.042482 -3.2615404 0.025136894 10.002827 2.746211 -6.100132 -0.03503189 14.056404 -2.4734368 7.5793824 5.2728934 12.665823 10.132376 -14.427494 -3.0548422 -3.6993248 -0.39301366 1.043678 1.8697983 8.570135 25.132326 -20.026377 -3.3722527 -16.549356 -4.260857 13.804529 -2.8026085 -5.2304335 5.1749473 15.808339 17.09563 21.83275 0.22756849 -26.167124 -0.3895522 13.482109 -27.655426 31.788074 20.589901 -5.7986546 23.959145 18.220692 -1.7357483 -20.035109 20.87068 30.063707 -2.366743 8.776862 1.2718719 32.499653 16.657295 -4.3812704 -5.5463653 4.667555 18.758677 31.82618 -29.173756 -8.328801 29.971653 -27.382147 4.467041 16.526577 -0.46773133 -27.873726 5.9391527 -9.243835 7.294381 21.516487 25.261477 29.9557 -12.894675 -18.386303 2.90202 -23.48629 -12.721827 12.186778 -10.391489 32.592297 15.182973 -16.8186 0.7931556 7.4741454 16.258297 12.309848 -5.7470446 0.36624983 -5.2439833 30.27194 11.523369 -6.600108 -8.863961 1.7546349 -1.9274744 -9.376617 -1.5306325 18.906067 3.494649 -3.518008 -4.6221538 5.8279448 2.0421386 16.432953 17.299635 2.7942214 -5.534511 -3.7441087 9.722041 4.3725615 -1.2171781 -0.37187722 -1.1811026 -8.917696 -10.384922 13.656487 16.061838 4.80053 0.544818 2.4478781 -5.2222304 12.940305 12.847992 3.7345433 5.0704665 3.380877 -0.16079593 1.4443973 11.378817 -7.4491973 6.616268 15.946302 -4.005942 -5.356828 -4.9750814 -9.305929 10.664278 -24.500786 -8.617572 -9.418314 2.2284873 -1.0103048 1.416916 1.1100366 13.484915 -8.00169 -7.5676355 0.7822416 1.4320562 22.38987 -4.434948 -6.7225046 -6.9771786 5.069605 -0.77888 0.44518322 -6.821918 14.282841 0.11227075 0.5161901 -9.931161 -6.108223 2.9964547 17.784136 8.690419 4.7472115 2.65604 -1.9182794 5.969755 8.382041 -22.809328 -8.907331 -4.0062156 -1.6734103 -11.922592 -5.3880105 -5.0081644 8.3843155 -2.8255875 10.806981 -0.10079129 12.894598 -7.9564276 -1.842723 4.1932106 11.595913 -1.7506313 22.61487 11.319176 -5.1865873 -14.463271 3.7115 -0.21824588 -1.5508733 -4.9921336 -9.212479 1.2187017 16.49524 -7.44357 0.5387393 -7.430272 12.157876 -2.8086305 16.67909 -3.6219792 17.91998 -7.39411 3.8410845 -20.462132 -0.9031528 8.96379 7.7704077 9.092452

Cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid is a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid in which the acyclic double bond has Z-geometry. It is a conjugate acid of a cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate.

1.4884942 5.1972675 -2.0852988 -2.9384582 -1.1874048 -6.4272494 -4.712197 2.147683 -4.3491044 3.1469984 5.613379 -4.399828 2.685321 4.2237206 2.9992793 -2.415388 3.4904566 1.0902297 -7.436548 3.690785 -2.1320972 -3.8487747 0.755662 -5.5471544 -1.1842809 -0.6575824 2.0110872 5.9816847 -2.7578177 -4.081671 -2.796114 -0.44560602 2.5518534 3.6029549 2.313529 4.3607554 1.8640519 1.6334323 1.0816075 2.8401906 -1.4695834 1.6993837 1.2784387 -2.2333393 -1.5443863 1.3288796 4.9214606 -3.4592712 -1.7110533 -0.2114871 5.1160173 1.1994271 1.1923842 2.9767325 -1.7998265 1.0273577 -2.9483492 -2.1163976 -1.6484624 -1.6636523 0.05090149 -0.8521269 -0.23699212 2.4373183 -3.4541593 3.0584106 0.14927223 1.6808394 -0.32947266 0.31509277 3.22323 2.7150006 -3.70203 -0.94869834 -2.7192197 -3.5593143 -5.873091 4.464717 5.380433 5.98367 -0.24166292 -4.5574174 -0.12460095 2.056746 -0.1859445 -1.1277359 -2.5033011 -0.7898384 4.893644 -1.0390557 -1.5574311 -4.398605 0.20145667 2.972492 -0.5578848 1.1395242 0.9003212 -2.2227113 -5.7019587 0.05591844 1.2447089 -5.015563 -4.7512407 -2.746157 1.6062357 0.57135844 -1.2511367 -2.7650616 1.4653838 -0.07549474 -1.4248153 -2.1684728 -5.563889 -3.2962422 3.4955559 -2.3543139 1.320757 2.7069614 0.18305302 5.84681 2.4137814 -2.5730605 -2.112801 -1.7937107 5.175532 -5.2037945 5.1140075 4.5980535 -2.1204772 1.6033881 2.6854537 -0.33822206 -6.9924016 1.4663512 5.954627 1.2753236 -1.4389454 -5.017248 2.936403 4.1656237 -1.1820427 0.5994689 -0.16440861 4.1214557 7.420772 -6.390115 -2.6948073 2.5537674 -3.238428 0.32436606 4.697325 -3.491254 -7.290094 1.6543926 -0.26313168 -0.43848297 2.7435594 1.1330837 1.5692241 -5.9633617 -2.6797967 1.720302 -1.7124748 -2.141538 3.4559472 -3.1324842 8.224378 4.879742 -2.0514336 -2.9859772 -1.4283115 2.0050118 4.8891525 0.41210413 1.6571093 -0.80995476 5.128523 1.0053558 -3.988367 -0.17241183 5.7394505 -2.6557765 -6.7157316 -2.1328683 2.573012 -0.41803974 -6.41757 1.549877 -2.085367 -0.6114869 7.3563776 0.7225579 2.594876 -1.8479648 -2.8806727 0.07668382 5.660783 -0.774862 -0.4610349 -1.0528747 0.14887255 -5.3030324 1.4107858 2.4748282 -0.46937743 -0.56369114 2.0849485 -2.6894298 5.9829164 1.1114126 -0.28964382 5.578504 2.6383648 0.88476765 5.879334 0.29592198 -2.2583008 -0.54251766 0.09425251 -1.7447627 1.5463064 -1.8776594 -4.815442 -1.1995293 -5.231608 1.117377 3.7333212 -0.2695946 0.18135527 -1.3910046 2.8771772 6.0305543 0.6085031 -1.5160418 -1.7544254 -0.62124306 -2.703217 -1.2377983 -1.1254721 -2.4198356 0.24706872 -3.8734882 -2.4899168 0.014273966 0.12627813 -1.2101771 0.77292705 0.85462457 -3.1793535 2.6676521 2.4708703 4.342286 0.8658877 -0.109209865 -2.7837174 -1.1742542 4.114067 -1.963202 1.2845578 -5.8026733 0.32769635 -4.7897367 -4.8405495 1.2973254 -4.2877474 0.7149879 1.3924745 1.5360731 1.2606949 2.2615304 0.9880851 -0.20316684 2.0599146 6.9542723 3.5271645 -1.6619931 1.6483119 4.3189616 -0.7843009 -1.1283529 -6.2042336 -1.6583964 -1.9298851 3.2963612 1.1698546 -1.5177143 3.9316204 0.44068986 2.1846905 1.1141081 3.0271013 0.10286538 2.5842068 -0.98548776 0.7577192 -3.041649 1.382346 1.2130828 2.7498918 1.7615728

Glutathione S-sulfinate(2-) is a peptide anion obtained by deprotonation of the carboxy and sulfinate groups and protonation of the amino group of glutathione S-sulfinate; major species at pH 7.3. It derives from a glutathionate(1-). It is a conjugate base of a glutathione S-sulfinate.

0.31926292 3.400801 3.3037434 -7.2316313 -1.4766552 -7.9301996 0.6230703 4.586542 -4.0190244 3.361495 6.127598 -5.437031 1.5753851 -5.196866 -1.9121116 -6.5600634 -3.177807 -0.7141504 -5.3949046 3.793234 -10.363795 -6.4819098 -6.391265 -8.839954 -2.3707411 6.301166 5.231737 3.0514412 -3.480231 -8.247029 -4.3577943 -7.0654216 0.8901826 7.52111 3.549471 3.4402094 -1.2790402 6.393425 2.7754562 10.632722 -3.9842873 -5.7295227 -0.4078832 1.3229461 -8.365133 1.750494 1.3426782 0.6302693 -5.8896055 4.018603 8.882274 1.4738809 4.2979217 6.1204777 6.8634415 -0.6641418 4.9727197 -0.6070622 -2.3645065 -1.1369817 0.4751289 -2.7301543 3.8280978 2.7891402 -4.55328 4.36516 3.5906463 0.42424333 1.2683094 -0.43998665 2.3192303 5.335288 -6.630643 -0.96490884 -6.341857 -0.82929313 -5.2403173 -2.607353 -0.42842597 4.6745896 -6.4987063 -6.5083003 -2.7580068 4.036518 4.2219152 -3.6342037 -0.48364693 6.9212804 0.82691085 2.882074 -1.4598308 2.779156 -1.5177875 4.273773 -3.9555569 0.8038416 3.445383 -2.8325393 -3.234787 1.2148874 3.5443742 2.6132953 -4.063777 -3.3179033 -2.4317539 -2.873906 -0.85639185 -2.0576472 0.09399481 5.8068185 -5.794278 -2.4038596 -4.850659 2.1788392 1.0970529 -0.33783227 1.854789 -0.041012593 3.5415714 4.2595263 5.8903008 -2.6366425 -5.195278 -3.031881 1.7713426 -6.3049335 8.65403 8.137071 -0.15655944 2.3540018 8.722936 -1.2593658 -4.2803802 5.06728 4.063631 -0.808996 0.3818405 -2.8182511 11.669966 -0.7934215 -0.33485314 -1.266935 4.357654 9.501648 9.571706 -6.9247074 0.23453423 5.9938636 -3.4876146 0.50502276 1.7880718 0.7135142 -5.2247243 -0.74759454 -0.3726287 -0.2023434 6.244987 3.3049033 5.0190897 -1.7123365 -9.6592245 2.7953544 -2.8446503 -5.602047 3.1809645 -9.871526 7.5404167 3.9150646 -6.7515454 3.1296096 -2.070503 3.272623 1.5446523 -0.025642186 2.427874 -3.3998983 10.208871 6.0582085 -4.2374043 -10.481687 7.3885574 0.72135705 -4.0386906 2.5941896 3.663896 2.1161876 -5.621783 1.6070565 4.429034 6.1070905 8.656454 9.825942 0.61783046 -3.4653893 -7.2257886 1.4892546 1.9280193 3.6490889 2.6758935 -2.7486932 -7.5819225 -3.0327916 3.5403304 6.4010406 -1.9713181 -2.6671405 3.4056964 2.3595595 4.121553 4.8739915 -1.6028152 1.493148 0.72330165 -1.1826591 4.8726773 1.6462077 -8.55302 -1.0105923 3.4098928 2.313061 1.7625877 4.005896 -4.1774282 3.2193844 -10.003665 -0.8588488 0.15483534 0.32307535 -6.706692 3.8888383 -1.2535259 4.5935636 -6.814528 -4.1943703 4.7288566 1.1166633 5.5744557 -0.96206564 0.677703 2.396542 6.5850773 -0.62504566 -2.252929 -2.9734879 1.9846809 -4.2932367 0.81475574 0.65983987 -6.0526295 3.2536325 7.672094 3.456796 0.80561566 4.7757835 -3.4372923 0.676937 8.152668 -6.3431096 2.4144402 -3.1562345 3.3295417 -5.858739 -0.14395478 -0.85756826 1.9603173 1.6634862 4.023725 3.1644344 9.530081 -2.790126 -3.475048 2.3573177 7.4430895 7.593888 7.799952 -2.095892 1.653716 0.53005123 -3.1615415 -3.2932801 -4.562352 -0.5040566 -3.9802146 -0.07574454 8.604714 0.18540505 0.09341223 1.279604 4.584364 -1.2780284 14.275452 0.25453275 4.442621 -3.6157584 -0.019397527 -5.700746 0.63433176 1.6795025 7.348177 1.5306411

1-oleoyl-2-stearoyl-sn-glycero-3-phosphate is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as oleoyl (9Z-octadecaenoyl). It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-stearoyl-sn-glycero-3-phosphate(2-).

5.8825355 11.868261 4.040239 -12.47313 3.2605348 -11.302761 -5.278605 11.657227 -8.572965 7.6005597 12.811642 -14.00585 3.4559648 -4.9897757 -3.051751 -7.708281 -0.003902562 11.954791 -19.286428 0.53645754 -9.8687525 -6.4278407 -0.5619113 -22.527199 -6.8614206 12.75912 0.26365256 16.99671 -11.566854 -10.544882 1.4475777 -8.489361 -2.4887888 10.723207 15.245395 10.819695 -7.9341207 25.7833 -3.41285 11.597461 -5.2735777 -14.6138525 -2.839731 -7.224763 -20.226467 0.27033788 -3.3681922 6.2621446 -2.341592 11.08896 15.520435 7.1883354 11.402015 10.896542 10.551902 -14.109343 1.9596913 -2.926565 -1.2849934 -7.163373 -2.975136 -20.432108 2.8401608 25.358765 10.110757 2.242226 -0.5472215 -3.236216 10.13939 -3.3356173 -0.23399037 -1.4508444 -11.415233 11.988459 -3.733161 1.8048863 -5.074463 12.783635 3.4386997 4.029875 -11.762061 -3.3539743 0.3495186 12.62361 3.0246954 -0.25194234 8.315939 6.967955 23.625885 -13.092574 4.4987473 10.877316 12.255424 -2.7067254 -0.43936527 -2.1569028 6.9084983 -1.8805709 12.22918 12.624352 11.725925 9.278791 -10.803909 -2.0682936 -18.027508 8.149903 4.0624332 0.7095434 7.4695 18.3898 -9.049723 8.29093 -16.097523 -2.873414 2.8482585 0.28277498 -5.1057453 6.560166 12.100349 16.515213 22.8006 6.1477475 -13.856794 -1.1309255 9.005691 -29.185068 15.884603 22.264294 2.2425601 14.907553 21.668701 -11.971412 -9.03898 10.031532 16.60635 -4.870052 9.975437 6.013285 26.080864 2.2801507 -11.981893 1.8263621 -0.38030452 9.03572 22.177898 -29.982677 -9.039601 22.448828 -17.381847 3.338576 7.379257 0.6485842 -15.460838 4.5560465 -9.8301 8.282954 12.757907 21.707537 30.038893 -3.4754443 -20.798962 4.753682 -12.823737 -13.701672 14.371495 0.5141053 13.88688 17.675621 -11.360885 13.423254 10.044228 17.339418 -1.6748884 2.0125997 -5.3531785 -1.8392453 27.588032 9.452826 -20.620457 -22.04174 1.9517094 2.5761507 -9.373388 2.617007 14.308506 8.868122 -2.7929647 0.96146625 9.69325 15.132779 4.3472905 25.802406 -2.823315 -2.2718194 -0.8406261 3.2888107 4.875097 12.582765 7.292246 3.2262907 -14.886846 -2.1873457 8.50916 7.602482 4.7767205 -12.180676 1.8388038 0.87319654 1.6018977 4.087616 -8.417003 -1.3615178 9.563865 -17.379478 0.57500744 -1.70053 -11.930299 -2.9162736 20.119394 -6.006495 -8.23559 11.46778 -10.970432 10.599609 -34.010643 3.572272 -10.673236 1.5440869 -12.402717 12.266115 2.6088421 5.613364 -10.666236 -9.654757 1.496358 1.4116328 23.641777 -1.2151886 -9.745486 -0.18231249 -1.8255183 -4.355285 6.1992164 -5.4720716 6.9366527 5.707601 3.10496 -4.704061 -6.0164104 14.90793 11.839964 -2.200809 -2.7275093 2.0369499 3.7360158 -4.856837 11.514189 -16.023758 -12.573432 -7.093686 3.5854793 -11.169796 -0.8606186 -8.463171 12.322979 -1.3261682 1.9257712 -12.074688 13.78437 -7.7575603 -9.783476 -5.903334 4.4869785 2.398102 3.5231447 24.152811 -8.471778 -11.478073 13.796257 -7.2704234 -8.002453 -2.2229657 -7.9017587 -4.328065 16.192812 7.1103435 4.586372 -5.322941 12.081771 9.718729 15.856695 3.044795 12.049799 -1.5837885 8.153968 -12.787129 8.632699 0.22854288 8.175714 10.945552

Cyclohex-1-ene-1-carbonyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of cyclohex-1-ene-1-carbonyl-CoA; major species at pH 7.3. It is a conjugate base of a cyclohex-1-ene-1-carbonyl-CoA.

11.005195 20.802727 4.8312993 -7.288466 5.208249 -21.889 -6.7246203 15.75526 5.106218 14.681081 16.791601 -12.939174 -1.8869916 10.915787 6.298703 -9.711709 7.9065146 -1.5815173 -27.978838 13.954012 -22.291986 -17.68044 -21.875387 -14.706243 -17.20826 7.099195 4.3103004 18.072084 -7.5574155 -15.097989 -0.76636225 -1.5459956 2.7293408 15.848003 19.958857 5.9327135 5.262068 16.536963 -0.6869881 4.880256 -15.903091 1.9780067 0.893696 -6.590556 -14.602746 1.1590049 10.024279 -2.75774 -6.2231965 6.2583957 23.377048 -3.1536322 12.275706 8.706648 17.720968 -2.7254949 3.0465736 -1.213854 -10.069381 -10.536402 7.7926188 -11.212174 7.0485363 12.063089 -3.5804653 -0.05446906 6.7447386 3.1117418 4.4279814 1.9561036 0.4325775 8.615843 -18.00316 4.6319056 -0.56984687 0.7705221 -17.698719 8.42697 7.2822223 6.9777765 -9.294934 -12.12788 -1.5788147 8.214538 3.9325721 -4.4225864 12.127211 6.5945125 18.251995 -9.32586 -4.0149994 -1.8737525 3.754344 5.0906672 -9.143692 2.5058668 13.669779 -3.0282235 2.3314884 2.5540817 8.83926 4.7238417 -11.866429 -1.2478222 0.10444908 -4.2275243 -1.0440323 -4.6768236 5.7311006 21.089752 -18.245136 -4.8918343 -9.194478 -0.6421839 17.414352 -1.3399148 -1.696425 -1.9817816 15.048959 13.216382 17.196983 -3.3126862 -24.957096 -1.4348836 12.872432 -22.810246 29.261513 14.528596 -1.522146 21.503246 12.642704 2.8011205 -20.042433 19.265236 26.014826 3.576606 8.66245 -0.075976044 25.125635 17.196598 0.40784708 -6.7103114 4.331662 17.603136 24.513552 -20.366295 -4.6654105 26.470158 -20.662695 3.684114 13.184631 1.1331213 -21.926004 0.7110098 -4.889187 3.1621366 18.051819 19.024237 20.099205 -11.250373 -12.733208 1.9024357 -22.322723 -11.039326 6.4183087 -14.360857 26.474897 10.696362 -18.1899 -3.097256 4.886362 9.683657 11.9478855 -7.139396 1.6132376 -6.6574383 18.523365 10.359478 2.5413508 -3.20315 3.0142162 -0.062066577 -7.3456287 -3.0929756 11.873068 -1.3497795 -2.7353015 -2.7901719 1.1720198 -0.6522087 15.666909 11.948601 4.575771 -3.3892763 -9.925973 4.496336 2.8096793 -5.416076 -3.8096173 -1.3240478 -6.876368 -12.319673 11.746577 19.514591 2.6265435 6.3102274 4.2864685 -2.9162283 13.16279 16.514933 3.287444 2.2391567 -1.8205256 5.2719574 0.40095958 11.0630245 -4.091418 5.2992992 11.082024 0.4213783 0.30813813 -9.965807 -9.292462 5.021742 -14.155852 -12.96045 -3.059224 -0.89159185 1.1353993 -3.048476 -3.3936749 11.788368 -3.406904 -6.8054466 2.4827833 3.79747 17.002123 -4.4350863 0.42712098 -5.940045 6.6772246 -1.9477899 -3.9306765 -6.5032296 9.738806 -2.0961306 4.9988046 -4.184774 -3.2349222 -2.815618 13.76666 9.280251 7.9189215 -0.6608524 -3.4223027 10.630471 5.9050713 -20.349825 -2.6753542 -5.2815766 -4.4165998 -6.022273 -4.679797 -2.8437932 3.1507707 -6.1617627 4.8221025 4.1453247 10.286634 -4.0799985 0.9121821 7.8488054 13.796335 1.8471626 22.762642 -0.17435798 -0.33621258 -13.664042 -2.18483 2.2575712 1.0290543 -8.922329 -9.910109 0.682321 12.723133 -12.366875 -1.9875381 -8.129058 7.0389137 -4.7807546 16.041039 0.3381945 15.106987 -4.6848507 3.016764 -17.95132 -2.8518376 7.597223 3.7673044 8.641628

Alpha-D-Galp-(1->2)-D-mannitol is a disaccharide that is D-mannitol in which the hydroxy group at position 2 has been converted into its alpha-D-galactopyranoside It derives from a D-mannitol.

-3.0185513 8.719525 4.379175 -3.68725 -2.6952612 -15.382223 -2.1257355 0.109278515 4.2023273 1.8293786 2.9894645 -7.7063937 -7.0382357 6.090698 1.4402864 0.24001886 1.5033848 -5.1878915 -19.404161 8.510263 -7.4103837 -10.399454 -5.935102 -5.87806 -6.0344934 3.3461447 2.1680238 5.2129536 0.25833356 -6.999412 3.0539849 -4.459161 -0.46117058 6.526191 12.085598 2.808508 -4.5230894 7.6436305 -1.8563671 1.167587 -7.7068086 -0.23399523 -2.7473683 -1.2327516 -3.201246 0.9957792 -0.46756113 6.3709936 -1.655505 14.482915 6.1132755 -0.20095511 5.625676 0.72842973 8.170551 0.3330981 1.257464 7.4032826 -3.01449 -3.1496673 1.1400969 -7.687665 4.729151 6.4603825 -3.5571454 -0.94538504 5.01386 2.270658 -2.5738418 -3.8751767 0.5933279 6.203181 -5.4154115 2.3840935 -2.452635 -2.9414077 -8.875738 7.4374857 -0.3791458 2.8113968 -6.318454 -5.4487357 -2.2389898 2.591417 4.3748527 -4.022533 7.7072062 4.1670094 9.544457 -1.3519357 -0.56555396 -4.2168384 -0.5984693 1.5238171 1.8669889 1.8392869 2.9882615 4.029481 -2.2606304 -0.79544246 7.1909814 0.41769615 -8.773911 -3.9328887 4.3504567 -0.74402505 -3.1661766 6.7749863 0.77897644 1.3653724 -4.6012278 -1.0885923 -0.2829394 -2.562996 9.177227 -6.2584085 -5.624169 4.382973 6.42905 6.0269203 6.3566146 4.117503 -10.671266 -1.3005341 2.971439 -10.504482 9.616332 9.410461 -8.480836 4.0386667 1.5232409 4.3698506 -7.87432 8.394168 14.458565 0.64003986 1.2005622 -2.0856948 13.845556 5.587003 -7.2466106 -0.060319424 2.8076324 4.459174 15.992703 -8.477625 -4.2848 9.6155405 -6.8149314 2.205062 5.5146127 1.942698 -10.454054 3.6216807 1.5258532 4.452632 11.399594 7.775337 13.205888 -3.7287555 -10.632694 0.041671723 -4.9676437 -3.1998796 3.8883164 -0.16703182 18.711065 2.206259 -4.0606446 3.4847965 3.6115649 9.073263 5.078865 -3.8460448 -4.197124 1.5871354 12.220916 10.899431 -4.556143 -5.73125 -6.8906846 -0.64301944 -8.498902 2.6690462 2.9969165 -1.7646617 3.528095 -3.7463813 4.500147 1.7765646 5.341911 6.012592 1.1566159 1.749035 1.426806 5.391278 2.3686676 2.322991 0.96185225 -0.4220851 1.3360353 1.994572 5.344634 7.1840444 6.169467 -1.180704 -3.5227776 -0.40619934 0.9828212 3.714814 4.942301 -2.0827394 -4.825568 -0.3206378 -4.3133564 5.665661 -3.0890148 1.4562964 6.137909 -5.5411873 -2.0884578 -0.6141515 0.6776556 7.521035 -5.50411 -4.948205 -6.3578 3.7678206 -0.6695304 4.903883 1.3290762 2.4808395 0.37808686 1.7132033 1.2640805 -3.601622 6.3880916 1.19517 -10.096621 -4.5743995 -2.411606 -2.3793259 0.77301747 -2.4397478 10.003918 3.1956043 -2.5227733 -4.474737 -2.42982 1.4300644 4.46922 3.542016 -2.5743299 5.1948404 4.563151 1.4313293 1.4536808 -8.556439 -4.5046186 4.5717654 -2.2675817 -4.766832 2.3256376 -0.14178672 1.6661869 -0.8765915 5.715762 1.7645917 7.1481357 -3.8975692 2.1741796 -0.27373976 -4.2319937 -1.0005174 12.715866 12.806012 -1.1684936 -6.0598626 3.9487004 3.2549083 -0.08261202 -0.7353989 0.9382065 1.3569418 11.037561 -4.45193 -5.071402 -1.0196595 9.528953 3.8864503 3.4775493 -3.542133 13.581481 -6.620322 1.0463573 -11.748352 -3.94338 -1.7001523 6.2058935 3.8122919

Trans-2-docosenoyl-CoA is a 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-docosenoic acid. It is a trans-2-enoyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-docosenoyl-CoA(4-).

8.322933 22.523031 5.619602 -11.709591 8.852089 -27.388035 -5.0739374 19.340755 0.7929658 15.5419 20.004955 -19.908232 1.2417008 6.085007 4.766534 -11.00053 6.3648424 4.4619045 -39.378532 13.338662 -22.460737 -19.232874 -17.902224 -26.993656 -18.191029 13.406137 4.891739 24.613579 -11.994907 -17.245865 1.0448413 -3.0367646 3.1013234 19.820187 25.203833 12.3347225 -0.09708676 29.395092 -1.1779978 8.328896 -13.075799 -7.2166104 -6.001999 -9.269757 -25.91458 -0.044062346 4.5198674 2.4246464 -2.6687434 14.197842 25.216553 2.73965 15.986814 15.170733 20.944546 -11.737174 3.0196419 -1.433066 -6.6438055 -15.579065 2.4993916 -19.858974 11.389437 26.67152 0.7510583 -0.3244735 4.0382237 0.9062713 8.090897 0.7135805 0.6425367 4.612583 -24.020445 14.287991 -2.1958363 3.752615 -18.358744 14.393577 6.9480295 7.2801404 -13.97119 -10.0110655 0.081422284 15.390026 3.4239845 -2.7391975 13.7293 7.7064385 25.480444 -15.869838 -1.8462591 3.9372506 12.850308 2.1722655 -5.5054183 -2.7942832 14.998524 -3.1839244 10.370055 10.260587 14.635878 12.985832 -15.480834 -1.6054993 -7.8038945 3.137783 3.8956158 1.4422083 10.796956 28.603943 -21.002258 1.6360011 -18.538685 -5.039144 14.768681 -4.0391746 -5.212923 5.9593396 18.31556 21.621893 26.913559 1.884078 -29.134691 -0.7344698 14.740595 -33.850773 33.262234 22.983192 -3.45313 25.548954 21.709518 -6.228589 -20.57261 22.366728 31.71141 -2.4489017 12.510847 2.453506 36.45795 16.044847 -6.650663 -3.7345726 5.4480724 19.773375 35.05083 -34.748566 -11.997123 34.95703 -30.277943 4.355384 18.178919 -0.19636405 -27.784058 6.7659726 -12.459947 8.795815 22.770271 28.57199 35.3497 -12.597835 -21.159687 3.4088216 -26.337015 -15.241412 15.607734 -8.980956 33.449345 20.281832 -18.424534 3.494386 9.605842 18.86056 10.392922 -5.3228283 -0.7896774 -6.616849 34.546043 12.037734 -12.484119 -13.752286 2.2246761 -1.5502288 -10.163513 -1.1036583 21.263323 5.665635 -3.6085558 -4.6281323 6.665927 5.569482 16.685839 21.075577 0.99576306 -5.361275 -4.501966 9.944312 3.8440964 1.4208802 2.6146684 -0.067093655 -12.850559 -10.696068 14.8650875 17.691135 3.9110918 -4.273018 3.2075744 -4.2574186 11.710643 12.174212 0.04897237 4.411249 6.044644 -4.7880073 2.047849 10.308629 -11.163379 6.627114 18.91811 -4.7693715 -6.663358 -3.1019855 -12.640047 11.855122 -30.781721 -7.2233567 -10.384655 0.99522305 -3.3350961 4.873858 -0.7413944 14.0121765 -11.246749 -8.541083 -1.1822219 1.882326 26.204912 -3.942086 -7.283853 -4.311975 4.2689843 -3.2277951 1.4532928 -7.178948 13.677435 2.197818 3.461062 -11.249203 -7.148579 6.2364464 18.564817 6.4810395 4.1544485 2.9072747 -1.3876247 5.249485 9.465794 -26.918392 -11.517737 -6.818637 -2.4432447 -13.591753 -5.8866787 -6.1745234 10.405928 -3.9476657 10.416228 -3.2709439 14.9193535 -8.711452 -4.9875975 1.692931 13.354054 -0.4702917 20.08599 15.550543 -7.006221 -15.697489 6.780075 -1.9237131 -3.2649932 -6.5919743 -11.028706 -1.3601946 18.365469 -5.593986 1.56491 -6.94361 13.951174 0.5723456 19.645132 -2.2762072 18.36093 -5.0501566 5.5549808 -21.77116 3.0307636 7.884839 9.661976 11.105901

9-O-acetylneuraminic acid is the acetate ester of the primary hydroxy group of neuraminic acid. It is an acetate ester and a member of neuraminic acids. It derives from a keto-neuraminic acid and a 5-amino-3,5-dideoxy-D-glycero-D-galacto-non-2-ulopyranosonic acid.

0.0752134 7.2422466 0.43257052 -2.0075486 -4.952643 -10.603445 -2.5948837 -0.5500852 2.4363227 2.772305 2.8056555 -2.8300693 -3.2229314 1.3847463 0.07580805 1.2504903 3.0804098 -1.8315796 -12.78555 5.2246895 -3.043225 -10.468063 -5.316105 -3.0281773 -3.7266762 2.0570266 1.8521789 5.158746 -0.7640498 -5.491688 1.9005591 -4.539202 -0.43553373 6.1613083 7.673116 2.2749696 -3.8277292 5.4496617 -1.661158 1.445108 -6.153641 4.8918524 2.4498096 -1.9094702 -3.0551698 0.17648791 -1.0838871 4.1021543 -4.0766487 7.511828 5.469908 -1.286975 3.0557423 2.260773 4.366271 3.2429924 -0.05033368 6.7360516 -1.8059684 -2.3121207 3.4192622 -4.9422073 2.3541076 8.842033 -4.7576566 -1.0616615 5.7290645 2.0635512 0.013437124 -1.2461334 1.0714165 4.6140327 -7.453039 0.329513 0.35304856 -1.417705 -5.6074615 5.5230427 2.1541631 4.2046924 -6.0143847 -4.460209 -1.3210546 4.408073 4.0504107 -5.1496477 3.6040707 1.8064177 7.4111624 -1.2411169 0.4966419 -2.1832995 -1.0482587 3.0904152 -1.7027919 4.031989 3.672194 -0.33473262 -2.5695343 -1.8467412 6.41868 -2.0185995 -6.6634 -3.0903227 4.152524 -0.6795714 -3.4583511 1.5533707 -1.348424 4.4058805 -2.4040716 -1.0887554 -1.2051288 -0.9114394 9.146645 -4.06248 -2.4103189 3.805106 4.636346 4.3308167 0.77329665 1.625751 -5.9404445 -0.9828897 3.3232133 -7.239409 6.780777 8.228129 -4.951537 4.9054494 1.6140295 4.0190473 -9.7670765 6.6918144 12.410308 -0.68771476 0.93087405 0.8674837 12.083662 5.26693 -2.3074374 -1.9656637 -1.1459296 3.4669614 8.613369 -9.0582485 -4.7087317 7.5509124 -3.816732 0.3772806 0.3753832 3.405365 -6.8322206 2.5514097 2.5653148 3.0600471 9.9251995 5.918377 8.058983 -4.0707526 -8.6355 -1.3169036 -4.0228734 -2.1929553 0.31900126 -2.2522628 13.598858 3.4576964 -6.489783 0.5828378 3.0316806 6.067078 4.4565635 -1.5623434 -3.0135605 1.0368184 10.570579 9.225289 -3.4932833 -3.425567 -3.8905275 -1.8550663 -8.561274 2.6782844 2.4125724 1.1671345 -0.30675107 -0.6969823 3.580054 0.72176695 4.881242 5.2701483 3.2029097 -0.54734516 2.1535108 3.6378152 6.1234207 2.3181937 1.8375646 0.23181704 -1.465945 1.4671489 3.2600605 5.9053273 3.2850657 -0.68932295 2.195941 -0.19852696 2.218984 3.5477064 3.968083 -0.98320514 -2.2085505 -1.6678466 1.6347846 4.178565 -2.043021 -1.3679597 4.7969904 0.10920132 0.07119886 0.5449161 -2.1349719 6.3983865 -7.5814896 -2.6111107 -4.5841217 4.1186934 -1.8056515 4.7334037 1.5043094 2.767867 -0.5707867 0.06212476 1.862568 -0.6779752 3.9714222 0.72246766 -6.9814124 -6.533803 -0.19434166 0.75459146 -1.891926 0.19836694 3.752624 -1.930588 -1.6649588 -0.69634426 -2.4577188 -0.5256814 5.18405 1.0820042 -2.7610154 5.313134 1.4386524 2.0218098 1.8530408 -4.56492 -0.6445092 2.2174537 -2.3445954 -3.6442752 0.29011697 -0.9219444 0.7503254 -1.4314497 3.9532857 1.2113775 5.3064494 -3.5547154 1.2937757 0.5107001 -2.6644769 1.8343492 6.8320394 6.5999727 -2.019958 -3.1903276 0.6612134 2.6670277 -1.6020033 -0.02442941 1.7627481 1.3085148 4.987736 -3.9734974 -3.7144191 0.30912948 5.937883 2.0641065 6.3401995 -6.769391 11.368357 -4.126048 -1.1943958 -10.828157 -1.0572227 -2.1511931 4.736679 4.302095

9-aminoacridine hydrochloride is a hydrochloride salt resulting from the reaction of equimolar amounts of 9-aminoacridine and hydrogen chloride. It has a role as an antiinfective agent, an antiseptic drug and a mutagen. It contains a 9-aminoacridine(1+).

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N-hexadecanoylsphinganine is a dihydroceramide in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It is a N-acylsphinganine, a Cer(d34:0) and a N-palmitoyl-sphingoid base. It derives from a hexadecanoic acid.

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Methoxyphenamine is an amphetamine methylated on nitrogen and with the phenyl ring methoxylated at C-2. A beta-adrenergic receptor agonist, it is used as a bronchodilator. It has a role as a beta-adrenergic agonist and a bronchodilator agent.

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(2E,7Z)-hexadecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (2E,7Z)-tetradecadienoyl-CoA; major species at pH 7.3. It is a 4,5-saturated-trans-2-enoyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a (2E,7Z)-hexadecadienoyl-CoA.

10.346326 21.783384 7.9241633 -11.425197 6.355723 -25.278595 -7.094338 17.638496 1.3603355 16.308117 22.131329 -16.016037 1.4172083 6.8507214 6.006954 -13.028286 6.4498515 3.097503 -35.124573 11.5241375 -21.808838 -18.513685 -17.432392 -22.448795 -18.945301 10.904992 5.296834 23.157377 -11.404403 -18.110016 -0.9705004 -4.683874 1.0657998 17.934454 25.065567 11.556907 2.8049254 24.019205 -0.8390014 8.030695 -12.38725 -6.0596128 -4.599817 -9.263376 -20.883215 3.029983 7.1900077 0.4827967 -5.0642114 8.751845 25.947441 1.0720805 16.848412 12.887163 19.300077 -9.8060255 2.261346 -2.0083597 -8.308228 -13.965556 5.363179 -15.802724 8.006834 19.310333 0.48909944 0.22606295 7.6292543 0.688235 8.100665 -2.5106366 1.9770176 5.632419 -21.92404 9.005078 -3.3309033 3.7749603 -19.758259 11.17226 8.395936 6.597114 -11.549217 -10.312975 -0.44762158 12.25261 3.1058013 -2.5724576 11.889121 8.564103 21.52143 -12.738907 -2.5046666 2.2866864 10.757045 1.3555648 -8.589003 -0.93961847 15.011247 -1.6605955 7.911669 6.9901505 12.10996 10.312383 -12.989621 -1.4639047 -7.013131 0.5744453 1.886178 -2.3439963 10.587084 25.07463 -20.764488 -2.3763986 -17.602463 -4.9569497 15.180456 0.49394688 -6.2544518 3.343286 17.711823 18.197983 26.611532 -2.299732 -23.167896 -0.35283995 15.288165 -33.14177 31.75419 22.248083 -3.4716861 25.06627 18.205416 -5.3201923 -19.157679 19.606764 27.579597 -0.5177812 10.526892 0.0043431595 32.04505 16.548775 -2.8798163 -5.216678 4.9712825 18.344185 30.546867 -30.63122 -6.9051313 31.261011 -26.409212 1.6966602 13.827492 0.8185725 -26.244638 2.96254 -6.9566455 5.6787157 17.575876 24.481379 29.702524 -11.7562 -18.887957 5.701063 -21.263016 -14.165499 14.479228 -11.128567 27.089039 17.535513 -20.480383 2.674964 8.415746 16.875147 9.5252695 -5.461275 0.2127537 -6.49082 29.154362 11.055489 -4.046735 -10.599859 2.0035102 0.6813183 -9.148299 -3.0651748 14.934775 2.5314112 -4.6657615 -3.452503 5.5764203 3.772043 14.244459 19.374022 1.4728664 -3.6291254 -6.129446 6.8735714 5.1901674 -1.3592855 0.5324198 0.09938971 -10.7233715 -9.959327 12.472307 17.617964 3.333741 -0.08198254 3.3332832 -4.399566 14.201283 11.828901 -1.1427795 3.794192 3.8859048 -2.2981777 0.6772212 8.062838 -5.4072847 4.498228 16.734674 -2.3416789 -4.280121 -2.8476765 -12.317359 9.574681 -25.373016 -7.7786317 -7.195926 -1.409069 -1.4816669 1.6086435 -0.56476516 14.115267 -6.705708 -9.113011 2.3500686 1.2262045 23.500484 -6.679767 -4.948803 -6.2838984 5.8902807 -1.6623439 0.28830075 -8.651182 12.961469 2.5009172 3.3299224 -6.464282 -5.7182717 5.9042993 17.261135 6.8946695 5.6532745 1.3952888 -0.99956536 5.3871517 9.832703 -22.23199 -8.640613 -7.314068 0.65535516 -10.614164 -4.8664217 -5.5683565 8.984894 -2.8499603 8.069462 1.2783803 14.147445 -7.7087216 -2.9421365 3.626147 14.345502 0.8168472 20.16669 11.792023 -1.4637898 -12.971577 5.186553 0.6643442 -1.293454 -4.8172455 -11.510765 0.00024782866 17.34593 -4.301938 0.4907005 -9.636804 11.17939 0.33069727 19.602667 2.341711 16.349047 -6.4281836 6.493235 -17.492748 -0.54469717 9.881152 6.5951905 9.184895

Cob(I)yrinic acid a,c diamide is a cobyrinic acid a,c diamide. It has a role as a mouse metabolite. It is a conjugate acid of a cob(I)yrinate a,c diamide(5-).

3.738767 13.211669 -12.217545 -12.28671 -6.7153683 -8.902086 -10.595754 10.814046 -1.6243811 14.11167 8.757098 -28.4129 -0.72891045 12.695945 2.8174825 -16.360714 18.781452 -2.246253 -26.37744 1.3434387 0.021009311 -21.077223 -10.23603 -8.907793 -9.413474 15.173563 1.6022593 21.896845 -8.449587 -24.457758 -4.5526066 -1.4739213 1.4018393 20.094103 11.133357 6.806707 -10.097048 18.363592 0.5763835 9.743247 -10.21583 1.9568762 7.571501 -18.680195 -21.06695 -0.89540136 -3.1363351 1.1998355 -4.2799015 10.192134 7.2289095 -8.450567 9.976885 15.323281 8.514221 12.516769 5.0737324 -0.92455345 -4.5530734 -5.4850326 17.83922 -14.182288 -3.427319 17.373232 -11.914558 -8.33001 10.397647 19.532154 0.7196178 -2.9750245 2.8409467 5.8616652 -27.077065 -5.404208 2.5818992 -7.6608796 -2.9382539 8.28126 11.619755 18.63966 -0.3672742 -13.15285 -5.3181825 19.021763 6.471382 0.55266047 2.7904348 5.50672 9.000164 -12.493 -8.275967 7.3130307 6.5456157 -1.9132748 -2.0153208 10.0863905 4.515683 0.69029355 -8.802591 -3.453773 4.787227 -23.666428 -18.154476 -5.578176 3.0598204 4.343786 1.9941341 -13.162403 -2.8299816 19.587576 -6.6708336 9.431882 -17.107183 -10.3632 9.97216 -4.048774 10.637975 -5.12028 3.4830694 21.742752 10.668938 -2.8048806 -10.099393 -2.884555 6.0656233 -21.30365 21.845613 5.484102 -2.7111027 16.501858 13.465588 -8.774588 -12.736846 2.5764797 24.12423 6.637058 4.8994966 13.174797 38.133743 18.441593 -12.638733 -7.5164404 -4.4152584 11.362343 11.435794 -25.299665 -15.164765 13.741868 -17.618315 4.281414 -0.076330125 -1.9311559 -33.94036 -1.3313144 -3.1504486 -1.6842949 22.457052 21.926418 23.93089 -17.07499 -17.503557 6.8583603 -8.141671 -14.023928 -1.1374595 -7.4889503 21.908514 13.250465 -11.584741 1.0723983 -1.1538812 5.706531 7.6577306 3.440413 -0.7527594 -9.514346 12.494854 18.497383 -5.440744 -2.20892 5.4829636 -5.0683246 -16.541668 -8.028703 16.939316 -2.0530348 -24.833908 16.16561 9.548709 10.099215 29.696032 18.322374 0.2053393 -8.739042 -2.0553076 3.9216883 15.308388 2.200057 10.473286 -2.8604047 -12.806121 -4.8964114 4.6118956 20.475082 -12.410646 -4.9843965 12.254229 -2.0466664 10.042256 11.439081 2.3743196 20.630428 6.8609366 -14.10777 20.92548 -2.1789541 -8.635025 -2.96273 11.184184 5.3959494 9.438236 -9.222507 -17.247963 12.058682 -25.456404 -5.782318 4.6625733 -1.7769935 -3.0087557 -1.285508 3.0092504 8.027661 -9.7125225 -25.297775 6.643487 11.234169 24.959593 -5.2370296 0.39180374 -13.952752 4.8977203 8.1348915 -16.40583 6.620734 -8.747586 -18.673166 4.798507 9.754999 -2.5860279 -4.3030763 21.449625 4.734996 -17.037142 6.0076027 1.8053546 13.977687 21.325727 -7.887662 -1.1072257 -19.528505 -1.8895187 -21.03271 -9.818544 8.370003 -3.4012272 7.321825 6.7639413 -2.4183624 5.147403 -11.699667 -11.255256 11.098396 14.508498 17.72402 8.144832 1.0995135 -3.085412 6.380273 -8.668221 -13.320587 -14.425202 -1.7913482 4.592961 -7.383207 7.313731 -8.156914 -8.792576 3.1941388 19.877937 -8.932718 18.940575 -5.772345 23.426933 3.1932473 -6.27685 -25.325138 12.924849 4.9440045 13.810912 19.759626

Glycyl-4-aminobutyric Acid is an N-acyl-gamma-aminobutyric acid where the acyl group is specified as aminoacetyl. It is a glycine derivative and a N-acyl-gamma-aminobutyric acid.

-0.24868076 2.3438659 -0.23155887 -3.1135683 1.4684682 -2.8707013 -0.684652 3.0177486 -1.617532 1.5809911 0.77524066 -2.5231965 0.5237824 -2.7543979 -1.0032861 -2.3601475 1.0298365 -0.12889254 -4.408186 2.121221 -2.5652683 -3.8754032 -1.9351774 -5.048416 -0.48491776 2.795924 2.0865653 2.0375867 -2.1866899 -4.034541 -0.8357235 -2.1074805 0.9829675 4.10381 1.4239557 2.8914917 -1.039979 5.0886745 0.35853925 4.602796 -2.3563914 -0.77885336 -0.101334125 -0.40242645 -4.89255 0.49311155 -0.49105227 1.2771012 -1.3966025 2.9667542 1.6156257 1.3808435 1.5678973 2.7218962 1.5297006 -0.8297684 2.2089713 -0.077964135 0.4188747 -2.4393709 -0.05816698 -1.6454163 3.3100193 2.5115385 -1.3879057 0.47494942 1.5595126 0.78921306 0.35644197 0.7423904 1.0175425 2.1420662 -3.1224597 0.8306319 -1.1003827 -1.2551391 -1.6851242 0.6178642 0.9123126 2.2619812 -3.300289 -3.101248 -1.7162609 2.967661 2.0963588 -1.0999469 -0.8460588 2.2548475 3.3425224 -1.2310827 -0.86513984 1.9668406 0.21202782 3.1160588 -0.24790281 -0.14612901 0.78561354 -1.4324194 -0.28633752 1.2889698 1.4093274 1.1534779 -1.9258856 -0.91324484 -1.3078312 0.009908907 -0.867646 -0.6499439 0.27164188 3.6114326 -2.7128348 -0.073996395 -3.0197153 -0.069825366 1.0998294 -1.2621338 0.8644637 1.8465672 -0.37933692 3.3885133 2.0599015 0.12242703 -2.829054 -0.715997 0.780743 -3.3013487 3.5183487 3.063217 -0.2119959 2.7799816 4.068299 -0.82757604 -1.7258872 2.7326608 2.8894312 -0.5921766 -0.68409574 0.5906496 7.2542973 1.0652215 -0.48869056 -0.5682357 0.5398514 3.3658218 3.9393394 -5.857553 -2.404636 4.328652 -3.7285159 1.1985654 2.0469081 -0.17507124 -1.489527 1.2513863 -1.6811464 0.90017635 5.131957 3.200736 4.804167 -1.8205851 -5.4018154 -0.2467996 -2.566089 -2.7144504 2.0466266 -2.782424 4.643253 2.8118532 -3.1143126 1.0334094 -0.013036631 1.5895209 1.5530453 0.33446568 0.17719741 -1.0540885 5.2981434 3.410041 -4.5759144 -4.575368 2.8061285 -1.3246659 -2.6722095 1.3965797 3.9124498 2.5851104 -1.2681103 0.013133734 0.7976942 2.3448489 4.114097 3.6965418 0.22945002 -0.9921851 -1.9658325 0.7801592 1.828692 2.7253609 1.529929 -1.2531635 -3.6193664 -1.6851461 1.6419089 3.3263986 -1.4263586 -1.8320807 1.3907335 1.6093178 0.9572517 2.0166798 0.011215389 0.962175 0.97892946 -2.4629006 2.5082347 0.61406577 -4.250942 -1.7194448 2.1962593 0.3315077 -0.020408824 3.3783345 -2.9052355 2.927999 -5.0779366 0.20458233 -1.3989705 2.4688025 -2.3533587 1.1089708 -0.60389596 0.86802936 -4.1079726 -2.4228292 0.5141138 2.0639281 3.6689034 0.3161648 -0.9518814 0.19803356 1.281139 0.80659264 -0.18538915 0.33897305 1.4949466 -2.230809 1.0373213 -0.87893456 -1.6927841 1.1436559 4.629903 0.35519546 -1.0807791 0.3732201 -1.108413 -0.93104255 3.7652748 -2.744388 -0.22775453 -2.3399315 0.83831835 -3.9937546 -0.6697449 -0.6671411 1.3860924 -0.18963864 2.2953959 0.374001 3.074257 -2.1661336 -2.1648736 1.5079218 3.2336013 2.1055462 2.3133793 0.771348 -2.138167 -1.5591781 -0.6938009 -0.50656945 -2.485047 -0.09053618 0.84483886 -0.99944454 3.087758 -0.767457 0.6790946 0.9791742 2.4787757 -1.0281174 5.878803 -1.7687577 2.6492965 0.08680244 0.010979712 -4.3882 1.7215878 0.35947427 2.962103 2.5739164

5'-GUUUGGCGACGUCCCACAUGAGCC-3' RNA fragment is an RNA fragment comprised of seven guanosine, five uridine, eight cytidine and four adenosine residues connected by 3'->5' phosphodiester linkages in the sequence G-U-U-U-G-G-C-G-A-C-G-U-C-C-C-A-C-A-U-G-A-G-C-C. It has a role as an epitope.

30.57915 226.922 -6.412293 13.917814 72.911026 -307.40393 -54.785095 142.1129 168.79677 76.311516 97.69941 -178.11746 -71.40514 229.48868 54.421227 -49.003624 72.58648 -24.335943 -385.947 172.53047 -151.76889 -151.676 -213.7139 -77.80537 -155.5984 8.15435 -41.256874 138.07507 -13.934735 -138.06036 23.643745 28.507305 60.417534 108.244385 236.87123 9.859431 25.50998 125.00113 29.170832 -90.81474 -102.46601 82.54765 -53.20556 -65.501976 -145.23595 -12.903754 52.194508 31.495455 13.291708 113.027145 183.47598 -52.232265 95.61276 96.12538 153.05988 -66.83146 -42.56687 -49.064877 -133.88728 -88.23942 35.596973 -67.96294 76.443535 107.317566 -105.33628 6.273542 34.102417 72.42144 44.09129 -0.8621938 26.898022 45.00826 -182.30759 67.96216 -19.36161 15.466491 -200.99225 179.20084 54.149986 88.85169 -62.747643 -129.79468 21.224443 68.71939 -26.79093 -5.917399 166.2428 79.06698 128.13095 -134.80154 -50.374107 -65.66694 55.57507 7.663789 -79.961914 -21.21772 130.65918 -38.771557 19.312452 -24.265749 55.243755 36.966488 -201.01909 -7.5032177 101.65895 -19.859695 96.3186 -23.031406 38.730534 164.14551 -136.69145 -24.28665 -54.279243 -42.6586 231.53075 -62.16424 -11.512188 1.235172 195.92796 124.81104 176.89375 -22.254723 -306.89432 -28.326498 152.53108 -202.9408 317.5437 129.03941 -56.571465 189.44595 75.00491 50.82412 -202.41277 209.98346 359.25583 43.10066 126.30228 -4.189497 206.18471 227.32585 20.274685 -62.09193 57.66417 122.686264 316.1926 -80.941086 -71.031876 292.77695 -227.10704 26.896835 212.42006 19.419586 -306.00235 -12.781478 -57.70076 86.472115 259.38272 172.91913 205.96834 -131.60738 -121.38637 -24.051472 -276.35193 -56.000008 72.174126 -152.78993 419.17313 104.70992 -124.08932 -46.12999 91.781654 35.292828 181.42012 -106.05965 32.61873 -45.637306 176.56303 38.658943 79.3394 82.70893 -59.575607 4.8984694 -58.56186 -69.83463 149.68764 -62.561348 5.392141 -74.62912 22.586943 -106.9178 198.26295 30.256336 31.965437 -8.140212 -67.23446 98.30481 -5.8885098 -85.63142 -64.24738 -16.378576 -22.681185 -122.70929 106.41366 166.27206 112.6871 77.32055 23.775715 -104.88712 107.426865 133.53902 59.65954 50.87802 -41.358234 114.616745 -20.041632 144.56935 27.087664 102.00571 53.935696 -79.371086 -52.039433 -264.9119 -74.94496 44.74334 -120.52035 -152.90509 -80.80273 -81.31188 78.2988 -75.01107 2.8344998 117.09236 6.181871 20.96721 -66.9485 4.2546544 181.0878 -14.735046 -56.539234 -67.72889 35.855335 -108.45476 -85.46501 -24.977785 101.69361 -31.478342 34.638367 -98.475334 -15.4462385 -40.207123 109.61346 90.13919 49.741505 29.420328 24.748632 160.8737 -30.347311 -253.28996 -85.03732 -14.933611 -83.43005 -55.93439 -37.526245 45.75666 18.858973 -66.344376 46.559124 44.973637 25.960049 4.944263 29.915188 86.53434 85.616974 -68.60522 255.14165 99.63447 53.221073 -140.6808 10.835426 56.111023 61.728336 -134.01712 -58.042686 15.905571 86.552246 -166.50568 -27.082403 -115.93847 80.49522 -60.116707 31.637388 -78.64368 209.67213 -78.30253 42.112843 -139.42957 -72.398636 12.477172 12.393957 64.67535

S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine zwitterion is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine; major species at pH 7.3. It is a tautomer of a S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine.

-0.7296748 3.0749085 1.163528 -4.958497 0.9211588 -8.1130495 -3.0492249 2.792807 -6.294792 5.4423604 5.0586867 -5.2771487 1.9785136 -1.5857427 1.2883462 -3.9588 -1.1518974 -0.06274968 -6.2564044 4.1137614 -7.6281075 -3.8325772 -4.218174 -9.484562 0.48799425 3.574635 3.197686 5.0615788 -3.7221324 -6.6723814 -4.5307655 -4.6210723 0.8970952 4.373166 0.9579044 4.5316544 -0.13795538 5.430696 1.1705525 7.4842076 -4.2844124 -2.7900882 1.6051112 2.0365272 -6.350711 -0.7917907 4.5525575 -1.7361089 -3.6914153 4.1223216 7.877702 1.4038465 4.5749063 4.4067054 2.9871426 -2.0562484 1.3353891 -2.2504551 -3.013808 -0.34458417 0.56043774 -3.6747305 1.5592111 3.4232652 -2.8781276 3.0983396 -0.31523663 -1.0671662 -1.2631071 2.1802897 1.5356362 4.6083746 -4.657107 0.094641015 -3.518995 -0.9779018 -4.8189154 -0.25295976 0.3511418 5.260859 -2.1940775 -4.8813705 -0.56538165 3.2438543 0.88908094 -3.0472322 1.1439679 2.336221 2.0035267 1.2763494 -0.9926899 -0.016352072 -0.62422377 3.4761436 -1.3909698 -0.014427096 -0.18847328 -1.6882774 -4.3818336 0.078296825 0.25096497 1.3681474 -4.2596207 -3.6277196 0.95146996 -1.3093202 -0.09479096 -2.6973462 0.9381859 3.9292324 -3.9358373 -3.770306 -6.716381 -0.056094185 2.789748 -3.0087063 3.5868285 0.90450037 1.7703786 4.5923185 3.6584353 -1.8339897 -4.143324 -2.1657093 4.893827 -6.1277905 5.939651 6.8697724 0.65068924 1.682232 7.566751 -0.16463503 -4.5589848 4.4219375 2.7210107 -0.31152484 -2.3027153 -4.141119 6.2980123 1.2611754 -2.2251797 -0.75985926 2.6425214 7.4168406 11.387083 -6.5397944 0.42475832 3.618716 -5.731449 2.615218 5.659404 -2.5892973 -7.2162614 0.2961244 -0.69025314 -0.05824152 3.908244 2.6590927 4.2562556 -4.372017 -7.4017334 1.1905878 -2.9927034 -4.7687182 4.097995 -5.4812264 8.843354 3.3669689 -4.3482914 0.22112322 -2.392411 1.8394461 4.271869 -0.3798732 3.0257664 -2.9100895 8.986342 3.4607697 -6.3891134 -7.1792994 9.251859 0.27062944 -4.0802608 0.06193754 4.478531 1.9799149 -6.4846754 0.2625843 1.3387195 3.5169487 7.751969 3.9301314 0.12847878 -3.4227548 -8.208041 1.4637626 1.6433628 2.4945838 1.9781419 -1.9544959 -5.1062117 -7.3283257 2.2252784 3.7442756 -0.7518049 -1.1172704 2.7843168 -0.49505198 5.288297 3.2313604 -1.3713737 3.7806044 1.7561474 -0.54557586 4.363838 2.3967922 -6.895743 -0.30526456 1.9122689 -1.7273841 1.3492105 0.4709176 -3.3354986 0.8626268 -9.7037325 1.434614 2.5004861 -0.32636166 -4.266167 1.4372889 0.34028766 5.689144 -2.600512 -2.888202 1.1104767 0.062039375 1.8057586 -1.3627294 0.25682154 0.5090599 4.7512755 -2.0622957 -1.5715191 -1.6349279 0.6185643 -4.1623964 1.2006077 -1.1929734 -5.648083 4.3554635 5.904606 5.866596 0.6952872 0.81500006 -3.5586977 0.968381 6.7406583 -6.8819203 1.2597604 -3.9652793 1.594482 -5.568809 -3.5881736 -1.5704648 -2.6141973 0.39188242 2.40659 3.1301413 6.5913925 1.2233933 -2.3279037 -0.19512112 5.0745068 9.519577 8.4803295 -4.2557096 1.359692 2.3955514 -2.915226 -2.909307 -6.072823 -3.3607666 -4.8863716 2.2961657 6.7998676 -0.69403523 3.661637 0.88769937 5.6381097 -0.85836387 9.291842 0.80045986 4.870046 -2.6250713 1.048313 -5.3864822 1.9213152 2.11136 5.471322 2.8599405

FPR A14 is a hydrazone obtained by formal condensation of the carboxy group of 1,3-benzodioxolane-5-carboxylic acid with the hydrazino group of 4'-benzyloxy-3'-methoxybenzylidene hydrazide. It has a role as a formyl peptide receptor agonist. It is a member of benzodioxoles, a monomethoxybenzene, a benzyl ether and a hydrazone.

-3.8695195 5.7862387 -2.7069235 -3.88418 2.2061226 -9.518377 -11.157262 2.864412 -6.589179 3.9296741 10.03007 -9.61327 2.0118573 9.650253 7.2533555 -2.133786 4.1343894 2.0530763 -13.21194 7.4811687 -3.4416127 -2.5054238 -0.88613904 -9.209781 -0.9910764 -1.6893382 -2.4076996 12.146342 -2.8927023 -5.443589 1.6719904 -3.648475 5.339063 3.5956023 -0.7083565 6.3417606 2.9375985 4.389846 0.19092369 -1.795482 -4.896587 5.3339953 0.9297988 -4.487495 0.4707694 -8.234507 10.840567 -8.1379795 -1.2889206 4.143928 10.119106 -1.5402644 5.8621893 4.3835683 -1.0254858 -1.0440009 -7.1566606 -5.6527896 -6.1474733 -0.37988025 -0.73895454 -2.3519838 -3.6644363 5.0138574 -0.06329136 1.2866017 1.1228417 -1.0861462 0.028124645 3.1561294 1.5015368 0.791811 -1.9485363 3.233479 -3.4113307 -1.6955026 -9.041989 11.019351 8.96112 8.773752 1.3028418 -5.648482 2.0395417 0.99842125 -0.9447803 -3.9201481 0.24393633 -5.8424954 13.549813 -2.8876765 -3.321419 -7.4259896 -0.22449808 0.33262014 0.536145 0.59712124 1.3118067 -2.2982266 -6.927498 -0.327386 -1.1717354 -6.4160852 -8.122921 -6.223262 6.0018687 3.6412184 1.5645522 -9.049231 3.8922868 3.846581 -3.6994774 -3.7183955 -7.9632106 -2.0412886 9.851983 -5.107858 2.9104252 2.2869143 1.6071241 6.743292 3.3097951 -2.061619 -3.9683127 -0.32319185 12.023046 -12.104853 7.875269 10.650854 -1.3430476 2.556341 5.6470737 0.82479566 -10.170377 3.9198856 8.095626 5.7164717 -2.9889517 -7.697285 2.3366976 6.7321553 -2.5031567 -0.42490956 0.008864939 4.6994667 12.018854 -10.733849 -1.0076661 1.5722778 -9.904822 2.0577466 10.767128 -6.222957 -13.8633795 2.4830668 -1.5442754 2.3898838 5.3016686 -1.2509089 3.0751107 -10.212296 -5.830336 -1.4675254 -3.28347 -3.602599 10.96329 -3.9794042 13.346876 6.3470206 -4.1808357 -6.4821024 -0.009753868 -0.049061835 8.99963 -1.3593558 3.812619 -3.8571036 6.196401 1.69876 -8.711664 -0.10590954 7.8665676 -0.11982953 -8.996594 -3.6178274 5.559325 1.4494479 -8.437916 2.9626124 -0.7872256 2.0686958 8.786408 -5.1721454 0.6542654 -1.2517974 -7.2054553 -1.7126622 6.5173397 -1.2745676 0.7987884 -0.85490245 0.59216404 -10.815287 1.9507654 5.2719917 1.9582237 0.08829088 -0.061205167 -2.5236576 7.681329 4.073497 -2.3277116 7.9191008 4.7719398 -2.8491256 7.5129433 3.2074282 -2.7553587 3.8855069 -2.1643312 -2.9541504 6.776825 -10.306534 -10.727806 -4.2755623 -9.527534 0.81681 9.623104 -3.6495795 0.026600715 -3.9982781 2.5117445 11.326679 3.0082636 -3.0893986 -2.7601244 2.081856 -4.829895 1.3898304 -1.40167 -2.002346 1.558848 -8.141917 -5.3812065 -0.09566009 -0.21841094 -4.340438 5.9232717 0.32309777 -7.4733205 4.1506352 2.7320645 9.444941 8.338966 0.34317622 -8.007125 0.008347452 5.2985563 -6.7744894 -0.639921 -9.902845 -1.5716937 -7.155223 -7.1554685 3.1880953 -9.429943 -1.5434965 -5.5100107 3.630586 0.62336797 6.6897316 0.8054815 -4.8934984 3.1814365 10.577292 13.968699 -7.6746917 3.6877801 8.359014 0.7130043 0.7407177 -13.968413 -8.871174 -8.594821 10.51042 7.084747 -4.246382 7.381531 -1.5493095 7.25506 -0.6924998 2.5106382 2.4710436 8.857455 -3.6467633 5.8228493 -5.638108 1.0994093 -0.45873165 1.8783433 8.467532

1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are both (9Z)-hexadecenoyl (palmitoleoyl). It derives from a palmitoleic acid. It is a conjugate acid of a 1,2-di-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphate(2-).

5.692831 12.363392 3.9911973 -11.038672 1.5348792 -10.475016 -5.734954 9.610966 -7.938275 8.302967 13.05695 -11.398813 4.4697127 -2.8905096 -1.6761117 -6.985096 2.629314 11.123006 -18.508703 1.4727207 -7.6460505 -5.483008 -0.70179194 -19.094912 -7.318204 10.241158 0.6725744 16.99518 -10.309463 -10.4029 0.8393154 -7.628589 -2.9456174 9.793094 16.042494 10.1542015 -5.457863 21.649237 -2.6142638 9.497774 -3.454503 -12.41249 -3.0270963 -7.1782427 -18.160404 1.7495729 -1.9647881 5.407873 -2.8142126 9.169492 14.3489895 6.6352086 11.054 9.828474 9.017167 -12.352598 0.72401845 -1.9877341 -1.6323247 -7.3392134 -1.7355254 -17.782873 2.2313895 23.069738 7.851554 2.5027237 0.72652614 -3.1039248 10.473524 -4.351939 1.1143742 -0.29752052 -11.234693 9.603148 -3.3588266 2.5573921 -6.022601 12.5444765 4.471895 4.056879 -9.870704 -2.0912488 0.6802751 12.046762 2.2238176 -0.34489033 6.5268497 5.739963 21.406395 -12.715285 3.738378 8.460154 12.116813 -2.7265623 -1.4652203 -1.7714795 6.3720202 -1.3795502 10.6752205 9.643792 10.208131 7.4533954 -10.23903 -2.3988159 -15.699484 6.9637146 2.8601894 -0.32886952 7.0728884 16.03885 -8.502913 5.5427704 -15.895685 -3.3453584 1.6281736 1.2885692 -6.470833 6.6128316 11.070738 14.7987585 21.057781 4.456199 -9.177604 -0.5235531 9.444557 -27.928968 15.28685 21.415222 -0.07972634 15.200336 19.296906 -10.396414 -8.705832 8.939351 15.963032 -4.92406 8.085488 4.70764 23.688177 4.2754064 -9.839775 1.3527364 -0.06703541 8.123798 19.39423 -27.730574 -7.4589024 19.79031 -16.615799 2.3051713 5.06985 0.22836865 -15.815634 4.111122 -7.3705773 6.834641 10.4335985 19.241512 27.594099 -4.5009155 -20.06105 5.398372 -10.614503 -11.921416 13.070161 -0.295415 12.099616 15.923378 -10.881259 11.745484 8.898297 15.550329 -0.9501257 2.594874 -4.607458 -1.0445709 24.703646 8.309895 -16.689886 -17.662355 1.534208 2.5569582 -8.465394 2.1712956 12.905946 7.6809826 -2.7755344 0.40163857 8.249973 12.556119 3.479889 23.606869 -1.1291639 -2.7906206 0.44502506 3.892335 6.4342375 10.367686 6.1379027 3.2707798 -11.93586 -1.0904449 7.79827 6.1928253 4.6205263 -9.448967 1.5172613 -0.21014713 2.6196802 3.5589893 -7.5588813 -0.004590757 8.351674 -15.739526 1.3885 -2.3285193 -8.410216 -3.701833 18.345953 -5.3433285 -7.527519 11.618614 -10.140946 10.032766 -30.123262 3.7416058 -10.297654 1.4287364 -10.31377 9.858093 4.123753 5.2042675 -8.125114 -9.006936 2.074092 1.0507258 21.191227 -2.6578584 -9.800587 -2.8209934 -2.2001717 -2.8059242 5.1383476 -4.9646416 5.6101127 5.2026496 1.1896024 -3.413434 -5.4120226 14.871201 11.462619 -1.5420029 -2.191621 1.7721183 4.278933 -4.911686 11.784101 -13.670182 -11.096591 -6.272953 4.056088 -10.01211 -1.9617517 -7.220803 10.625609 -0.34841216 3.1544948 -9.364227 12.484908 -7.293625 -8.284526 -4.8068967 3.8033812 1.8258295 3.357637 22.624641 -6.6377735 -9.160685 12.303274 -6.4492526 -7.4780383 0.25482887 -7.3460746 -2.8607008 14.497877 7.104987 3.9829879 -6.7067127 11.334444 9.44386 13.539823 2.4094772 10.92988 -2.3281558 7.6671925 -9.813644 6.700414 1.2621343 6.2578573 9.067379

L-homoserine lactone(1+) is an ammonium ion resulting from the protonation of the amino group of L-homoserine lactone. The major species at pH 7.3. It is a conjugate acid of a L-homoserine lactone.

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Alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-) is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of an alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol.

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Dehydroepiandrosterone is an androstanoid that is androst-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It is a naturally occurring steroid hormone produced by the adrenal glands. It has a role as an androgen, a human metabolite and a mouse metabolite. It is a 17-oxo steroid, an androstanoid and a 3beta-hydroxy-Delta(5)-steroid.

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D-glucuronic acid 3-sulfate is a monosaccharide sulfate that is D-glucuronic acid esterified at O-3 by sulfuric acid. It derives from an aldehydo-D-glucuronic acid.

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Penciclovir is a member of the class of 2-aminopurines that is guanine in which the hydrogen at position 9 is substituted by a 4-hydroxy-3-(hydroxymethyl)but-1-yl group. An antiviral drug, it is administered topically for treatment of herpes labialis. A prodrug, famciclovir, is used for oral administration. It has a role as an antiviral drug. It is a member of 2-aminopurines and a member of propane-1,3-diols. It derives from a guanine.

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H2N-NLFQVVHNSYNRPAYSP-N-{54-amino-7,10,18,21,29,32,40,43,51,54-decaoxo-3,14,25,36,47-pentakis-[5-({2-[alpha-L-Rhap-(1->3)-beta-D-GlcpO]ethyl}sulfinyl)pentanoyl]-3,6,11,14,17,22,25,28,33,36,39,44,47,50-tetradecaazatetrapentacont-1-yl}-G-NH2 is a carbohydrate-functionalised sequence-defined oligo(amidoamine) in which an Asn-Leu-Phe-Gln-Val-Val-His-Asn-Ser-Tyr-Asn-Arg-Pro-Ala-Tyr-Ser-Pro-Gly amino acid sequence is linked via its terminal glycine residue to the amino group at C-1 of a 54-amino-7,10,18,21,29,32,40,43,51,54-decaoxo-3,6,11,14,17,22,25,28,33,36,39,44,47,50-tetradecaazatetrapentacont-1-ylamino chain, to the -NH- groups at positions 3, 14, 25, 36 and 47 of which are also linked alpha-L-rhamnosyl-(1->3)-beta-D-glucosyloxy disaccharide units via 5-(ethylsulfinyl)pentanoyl chains.

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4'-O-demethylknipholone-4'-O-beta-D-glucopyranoside is an anthraquinone that is knipholone in which the O-methyl group is replaced by a beta-D-glucopyranosyl group. It is isolated from the roots of Bulbine frutescens and exhibits trypanocidal and antiplasmodial activities. It has a role as a metabolite, an antiplasmodial drug and a trypanocidal drug. It is a beta-D-glucoside, a polyphenol, a methyl ketone, an aromatic ketone and a dihydroxyanthraquinone. It derives from a knipholone.

-2.556843 8.975944 -3.163932 -5.465248 -1.2153215 -17.27639 -4.5495324 2.2845232 6.379286 1.4132867 10.054378 -13.749446 -2.5150673 18.427078 9.7127905 -2.0865948 10.787113 -1.569404 -26.672548 9.986111 -3.470896 -15.5288925 -1.7070277 -9.182637 -0.50029445 -1.4481375 1.3361055 14.704497 -1.8450172 -6.9736114 0.033817366 -0.7239209 6.1938143 9.503881 8.251801 7.035451 -1.4391829 7.321956 3.4556959 -3.2744746 -4.912366 3.1424503 -1.8360045 -11.749537 1.1334494 -1.9547375 10.455761 -2.7425237 2.866533 17.09379 11.165126 -1.2699585 7.223817 7.2168126 3.3569083 3.4885292 -9.949059 -3.228008 -4.847983 -3.131422 -2.693255 -4.5329285 -2.7470925 3.4756346 -6.9014406 -0.8075044 3.7163858 8.057344 -5.492921 5.6538267 6.8361406 0.38156426 -5.444678 0.5157046 -2.7947285 -9.6761265 -16.294464 17.760544 13.2567625 14.595146 -2.7425709 -9.734058 -2.3596225 2.4137428 2.0525584 -2.5501983 2.8648157 -4.9359713 14.137833 -6.715518 -3.087028 -6.166773 -2.078553 2.424916 1.9048607 3.0205116 6.6113 3.8478804 -7.304758 -0.9373418 4.126003 -12.998773 -17.323343 -2.7241864 11.328238 1.9609802 -1.9698427 -3.684355 2.8120816 -1.5455182 -7.903362 -1.5560126 -1.5523121 -2.8080673 15.882427 -8.918064 0.82969254 -0.26872736 7.138031 12.886602 10.734758 1.6683671 -12.763065 -5.2892933 12.4261055 -15.93205 14.137396 8.350936 -10.880081 7.0204887 4.7299757 3.6976852 -17.678566 4.9134426 23.490078 10.473557 1.2889522 -5.0121794 13.455632 18.961075 -9.843951 -3.547659 -4.289591 7.2225933 21.393223 -11.985542 -8.100734 6.756525 -14.680355 3.2349167 15.736238 -3.3111598 -27.321043 6.559188 -3.7081964 4.839707 16.613531 5.6622534 3.840244 -12.288042 -10.8069935 2.7376153 -6.4783397 -4.2158837 12.4137745 -7.5452714 26.171827 9.917824 -7.1139107 -7.042378 1.0671791 6.015291 11.964777 -4.752105 -0.71265316 -1.5218767 11.21681 6.593735 -4.7712 5.6563225 1.8085717 -2.0423946 -15.184302 -5.5068583 3.3918025 -5.8064656 -8.554262 4.096854 0.12565145 0.9354965 6.8798876 3.9785557 2.8044834 2.4150412 -10.750829 1.1699473 6.257238 -4.475169 -0.55610365 -0.84168524 2.5165954 -12.775188 5.055683 9.693931 0.86760485 0.30155444 -2.5560486 -4.14927 7.579335 5.545742 0.4170751 11.407353 -3.3012002 -0.8085373 2.9079783 3.217556 -1.4294662 7.040822 2.5156903 -6.6035275 1.868519 -9.866292 -6.366303 3.9245 -10.0158205 -7.0410404 5.450061 -3.9880087 5.64575 -6.685259 8.1144905 14.093269 4.520769 -3.6730256 -6.330862 -0.2711602 0.8112947 -0.63547605 -3.4888082 -7.8499827 -2.191414 -9.642007 -8.779822 -1.0735871 5.264594 -4.067908 4.6910744 -2.5813634 -3.0963807 0.122725174 3.788959 10.72969 1.6786097 2.5123456 -0.6676722 1.8113915 3.6469238 -12.934362 0.21407533 -6.2590857 -2.7514784 -12.734836 -6.9540777 4.7159877 -7.6463895 0.92648035 5.410206 3.384557 4.1857553 4.6996036 5.361785 -1.9006844 1.3051416 15.6656275 17.625544 3.2180622 5.7971816 3.747773 6.199298 -0.5790324 -14.861289 -10.7898855 -6.759526 8.206096 12.853975 -12.162914 2.3764257 -1.364645 15.890935 3.2345958 1.1306806 -0.7983291 16.851114 -3.3655655 4.322095 -13.638203 5.3494005 -3.1210515 6.800527 9.864024

Cyclohexa-1,5-diene-1-carbonyl-CoA is a 2-enoyl-CoA. It derives from a cyclohexa-1,5-diene-1-carboxylic acid and a coenzyme A. It is a conjugate acid of a cyclohexa-1,5-diene-1-carbonyl-CoA(4-).

8.0430155 21.768438 2.1158023 -5.026804 6.481987 -24.31192 -6.066743 14.730175 6.046656 15.877392 14.178804 -12.834517 -0.63504916 12.872124 8.769345 -7.264048 9.875842 -1.8547629 -31.665417 17.087202 -20.790527 -19.224936 -21.922102 -14.823761 -15.960627 6.255184 3.9613044 17.929808 -6.52433 -14.90032 -0.06763705 0.8028063 4.4518566 16.55922 19.20227 6.0759797 5.4653807 17.246338 -0.3960078 2.1185486 -13.347742 4.624079 -0.102112055 -7.1292057 -16.220741 -0.8501139 9.113721 -1.9206043 -3.7094762 9.395572 21.75951 -3.1778479 12.664123 9.39799 17.392778 -2.4665754 2.4247394 -0.53091437 -8.848148 -12.383519 7.388997 -11.4431305 9.983594 16.009134 -6.978603 -1.0178702 4.396145 3.2621472 3.3788896 4.9683647 0.16393574 9.666573 -20.916733 7.0945616 0.5228431 1.5966089 -17.068737 9.197403 6.644459 7.1967497 -7.2957954 -9.914902 0.21947457 9.201553 2.6240296 -4.718649 12.421305 4.2339916 17.246037 -10.700432 -4.352068 -2.9954648 5.83114 5.539369 -6.546695 0.34798357 13.145999 -3.4180243 1.888078 1.1661373 8.37819 5.960798 -12.689625 -1.702983 3.312364 -4.005296 0.8535056 -2.6171556 5.4478817 20.753448 -17.640696 -5.2176642 -10.484758 -1.24972 15.497127 -4.1944537 -1.196964 0.8134473 13.719335 12.964153 15.554413 -2.3991327 -25.309296 -0.722764 12.930989 -21.118797 29.53234 13.489122 -4.4258695 21.47096 13.133631 4.2337065 -19.83797 19.4535 28.442894 2.3823936 7.4773617 0.45012897 25.134531 18.70998 -0.3052279 -5.767854 5.044699 16.825785 26.259851 -21.163237 -6.6162972 24.468367 -23.93318 5.011552 16.343569 -1.6682646 -23.848225 3.9433115 -7.8163066 4.6210933 20.533373 19.791634 21.756414 -13.352345 -12.983549 -0.06867924 -23.624699 -9.224579 7.576353 -12.342044 30.327518 10.44944 -16.94602 -4.878352 5.6324778 10.13765 13.955174 -6.103105 3.0146434 -6.362049 20.90417 9.599494 -0.3992175 -0.40619183 2.5170038 -1.6822971 -6.9920783 -3.0446262 16.191185 -0.40989432 -3.696934 -3.4545114 0.6794248 -2.4694233 17.314945 9.5879 4.3626194 -4.8434553 -6.4877086 7.4702296 3.741723 -4.649085 -3.424218 -1.6641632 -5.9958215 -13.53763 12.777198 17.352745 1.8392298 5.494405 3.837616 -4.4730225 12.704503 15.611825 5.2664475 6.098989 -0.5976184 5.2341323 2.0224462 13.073698 -6.467809 8.47671 10.956414 -3.366573 -1.0454078 -11.448603 -8.225284 6.3336706 -14.281149 -12.727055 -4.910793 1.8268249 3.033868 -3.4270554 -0.4009059 13.513831 -4.797074 -6.686111 -0.38448152 3.6014118 16.204523 -3.5664527 -1.886795 -7.2108116 5.473618 -0.8802154 -3.4366407 -4.608726 9.0357 -3.916892 1.9640182 -7.7645745 -4.347287 -4.064391 13.83624 10.18099 6.5156074 0.8548883 -2.3702269 10.31139 6.0509186 -21.671093 -3.5071852 -3.3053536 -6.6214743 -7.8215704 -7.9275846 -2.0927427 2.322806 -6.200247 8.798559 2.645878 7.9790645 -4.6813545 1.3032593 7.560825 11.458001 -0.7911711 22.532558 0.79747903 -1.9620492 -11.948077 -1.788628 2.047801 0.92578787 -7.4316936 -8.12727 2.1932187 12.231945 -13.202904 -1.2670667 -5.43103 7.7138896 -5.624024 12.607845 -4.734018 16.495218 -4.78651 1.0186931 -18.438656 -1.0712862 6.735451 4.999635 8.184083

Ethylammonium acetate is an organoammonium salt resulting from the mixing of equimolar amounts of acetic acid and ethylamine. It contains an ethylaminium and an acetate.

0.4403851 0.3012423 0.7538558 -1.7079126 -1.0585048 -1.5434663 -0.49252057 0.9539926 -0.7043041 1.5110891 2.671689 -1.2435555 0.17646423 -0.6448354 -0.4653914 -1.9694153 -0.82603437 -0.54040504 -1.4536047 0.08565782 -2.0449572 -1.9470206 -1.8272402 -1.6059774 -0.37449056 0.34013897 0.7372192 1.6118951 -0.6248427 -2.146203 -0.37614748 -2.7410316 -0.6899379 1.5323468 2.0033274 0.9807024 -0.4173138 1.7297051 1.1525472 1.4391577 -0.6805054 -1.075335 -0.1716376 -0.714941 -0.9668131 1.0810033 0.67018145 0.43909135 -0.26681575 1.815626 2.848626 -0.7538746 1.721284 2.1326272 1.3283683 -0.637216 1.0876882 -1.0604391 -1.2397258 -0.3542902 0.8006648 -0.8577837 0.7393708 1.537511 -0.92004776 0.9118099 0.98364544 -0.68989915 0.5802462 -0.17900878 0.59803915 0.33327234 -2.38997 -0.7998098 -1.147171 -0.6061023 -1.8092206 -0.09645203 0.2696348 0.69279087 -1.2552946 -1.4434093 -0.90831065 1.2549183 0.70051455 -1.0953971 0.67621654 1.0750008 0.72169113 1.0946765 -0.19028965 1.2728497 -0.31487057 0.65020865 -1.4454346 0.74113876 1.330149 0.1608669 0.09478729 -1.2818635 0.94700557 -0.46567678 -1.1732928 -0.7096762 -1.4036907 -0.002166465 0.038650684 -1.1208378 0.42497498 0.9292074 -1.272541 -0.7765795 -1.3845341 0.13167845 1.6516522 -0.08985078 0.64965266 0.18193534 1.4258603 0.9148174 2.322401 -0.33865243 -0.7021303 -0.48294628 0.28389812 -2.0759509 2.2889078 1.901767 0.6853039 0.987316 1.5593314 0.50774646 -2.3686864 1.3419838 0.7770041 0.9190952 1.170115 0.22521044 4.1376004 1.3285812 -0.72342265 -0.42744306 -0.50566113 1.6755958 2.1823304 -2.7006614 0.27082098 1.96756 -0.7104511 0.71197367 -0.6163438 0.9082093 -2.9864113 -0.71357244 1.2702659 -0.25656465 2.0302918 1.069193 2.0397878 -0.060998376 -3.0010118 0.7201521 -0.903216 -1.8003767 0.7777784 -1.9921901 1.6308306 1.825254 -3.3589683 1.6927148 1.3614913 2.6593187 0.238661 0.56531304 -0.0038507506 -0.84762603 2.455651 2.695251 0.16008487 -2.599084 0.99228674 0.6872838 -1.4460969 0.4962901 -0.041829824 -0.6625368 -1.8835936 0.98793036 0.9734862 1.1033694 1.6724703 3.236864 -0.058286 0.31292033 -1.5072925 0.16283591 0.7390425 0.7504988 0.88541496 0.46847588 -1.9797704 -0.20124796 0.6691184 2.424973 -0.99249256 -0.15676926 1.1311264 0.53316325 0.8095316 1.7294571 -1.1936297 -0.36161906 0.0792036 -1.0743239 0.84977293 -0.14963527 -1.3997122 -0.90955603 0.85933435 0.31254146 0.11911701 1.4246564 -1.5133007 1.4155016 -2.0764546 -0.092058994 -0.11141818 0.19052666 -1.5608038 0.6340494 0.014377266 1.1325176 -1.1055065 -0.6913673 1.4325866 0.110958025 1.3952808 -0.77581805 -0.38588744 0.3440236 1.5503036 1.0610517 0.26661786 -0.4724796 0.47461027 -1.0949861 0.05824598 1.3749981 -1.679685 0.42554316 1.4899265 0.40615445 -0.19830996 0.6332435 0.41435647 -0.5262258 0.6670996 -1.7269835 0.894801 -0.9277107 1.0504858 -0.5685723 -0.37228337 -1.0333875 0.25074625 0.87096375 0.36633715 0.40131897 2.5943408 0.010268211 -0.26465383 -0.030990329 1.7361292 1.9869531 1.4129717 -0.96673083 0.921081 -0.012927242 -0.13989918 -0.082938075 -1.2969116 0.13479418 -1.1667107 -0.10388327 2.0877945 -0.70479363 0.21415015 -0.21051145 1.0223861 0.6605224 3.7559438 0.41751093 1.6435877 -1.566854 -0.21532275 -3.0852187 -0.7498198 -0.21567711 1.6804357 0.63757056

3-methyluracil is a pyrimidone that is uracil with a methyl group at position 3. It has a role as a metabolite. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.

-2.4443734 1.6994495 -1.694041 0.36428416 -0.37522945 -2.2691586 -1.1175728 2.0893986 1.248164 -0.7834384 0.9378877 -2.8253984 0.5463536 5.2422404 -0.07325126 -1.0174173 1.7904546 1.3505733 -4.5361876 2.6345282 -2.4001133 -0.46629208 -0.8263132 -1.1417083 -0.6206829 -1.9766713 -0.8108661 2.1885924 -1.3204341 -2.8102517 -0.72043765 -1.0401947 1.9246876 2.0335493 1.5618857 1.7448521 1.7684008 -0.023849681 -0.8649924 0.17389564 0.8484786 1.457685 -0.08497886 -1.5613525 -2.2675502 -0.1294338 2.2672102 -0.2638431 1.2953466 -0.7079402 2.632786 -0.5055785 0.6496211 1.1693501 -1.826151 -2.0464928 -1.0222284 -3.4612753 -2.9988513 -0.74755925 -0.5681073 1.152441 0.0877511 0.6886442 -1.7377758 0.9194628 -0.49535865 2.315837 0.08365959 0.57581705 -0.09910484 0.59586483 -0.6329021 -0.16353858 -0.7387713 -1.0876076 -2.0369732 1.5737298 2.5320377 3.3167748 0.7208192 -1.977858 0.9521279 2.0978467 -1.7611725 -0.28563884 1.9829564 0.011137567 2.0938962 -2.6084123 -1.5330284 -1.2440008 0.6929018 0.52617586 -1.2002637 1.7385987 -0.09153931 -0.19865139 -1.5586854 -0.44973123 -2.2432044 -0.6018407 -2.7430363 -0.14560431 2.1972716 -0.34904513 2.2927139 -1.7828964 -1.5396551 2.361199 -0.81194204 -2.4770062 -1.3619996 -1.8609736 3.3432422 -1.4877915 2.1151688 0.58125323 2.005717 1.9609665 0.7932617 -1.4245291 -2.9588504 -0.365691 2.4498346 -1.8752909 3.7189355 1.9944065 1.2936046 2.3838203 2.6602023 0.07384313 -3.7023506 1.6821433 4.555749 0.95765007 1.6572883 -0.8204435 1.50154 4.6236725 0.3506586 -0.69055605 0.60397696 1.9732797 4.8513856 -0.06579238 -1.2251105 2.408644 -2.1618607 -0.6041338 3.2730114 -0.34845972 -6.3700314 -0.47447553 -0.7996783 -1.4283435 2.1869328 -0.028977618 1.3486855 -2.787404 -0.48232785 0.96059334 -4.6076403 -0.7365894 1.6299813 -3.8888998 4.2970295 1.6597725 -2.6328218 -1.9966394 -0.2088315 0.4588405 3.3246171 -0.61869293 1.2902308 -1.8866293 1.2163664 1.1605611 -0.38676155 1.4388462 2.4608102 -0.9098355 -1.277004 -0.65953386 2.2080982 -2.6168487 -2.169341 2.6364079 -0.47420794 -0.74777627 4.789332 -0.036892895 0.43195164 -0.71266806 -1.1466469 0.90205795 1.2371292 -1.3649653 -1.5044273 0.054487236 1.5319922 -3.8342803 0.67034674 0.39130753 0.7182771 2.9550476 1.8809614 -2.0076244 2.871945 1.524717 0.7416811 2.4870293 1.3151088 2.701719 1.9399881 0.8362336 -0.37019724 1.8672559 -2.325321 -1.3652909 0.71545863 -4.92251 -2.144029 -1.8870904 -2.621582 -0.43551788 1.152534 -2.512464 0.113933206 -2.749743 -0.1638721 2.567836 0.5688844 0.0620877 -1.3868192 -1.0068629 -0.0044977525 -0.1714177 0.45486552 0.17977412 0.39355302 -4.1559563 -3.1839805 -0.20759723 0.4048087 -1.2281735 2.1578507 0.8643207 -2.0426295 0.13652852 2.9754944 2.253267 1.1555979 0.048735254 -2.8000445 0.9164692 1.753151 -2.711338 0.5571762 -1.4362482 -0.5474999 -1.027265 -3.5819082 1.3513823 -3.128836 -0.32733545 -0.573181 0.8343116 0.35662007 0.97458535 2.3655925 -1.7275324 -0.21563047 3.505516 3.5506272 -1.0377032 2.0564117 1.1450493 -1.2588319 -1.7690895 -2.8908422 -1.8079851 -2.9767215 2.4489973 1.202743 -1.5522062 -0.061109 0.23378867 1.1807431 -0.020527042 0.2382788 -0.3838124 4.041745 -2.467239 0.08909581 -1.5697498 -0.36692244 0.28741804 0.53903127 0.79835904

4-hydroxy-3-all-trans-heptaprenylbenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by a heptaprenyl group. It is a monohydroxybenzoic acid and an olefinic compound. It is a conjugate acid of a 4-hydroxy-3-all-trans-heptaprenylbenzoate.

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Amiloride hydrochloride is a hydrochloride obtained by combining amiloride with one molar equivalent of hydrochloric acid. It has a role as a diuretic and a sodium channel blocker. It contains an amiloride(1+).

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TMC-95B is a 17-membered macrocyclic lactam that incorporates a phenol and a substituted indole moiety. A stereoisomer of TMC-95A, it has a [(3R)-3-methyl-2-oxopentanoyl]amino group at position 18. It acts as a proteasome inhibitor and is isolated from Apiospora montagnei Sacc. TC 1093, isolated from a soil sample. It has a role as an antimicrobial agent, an antineoplastic agent, a proteasome inhibitor and a fungal metabolite. It is a member of indoles, a lactam, a macrocycle, a member of phenols, a secondary alcohol and a tertiary alcohol.

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1-iodo-2-methylundecane is an iodoalkane that is undecane substituted by an iodo group at position 1 and a methyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite.

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Andrastin E is a 17-oxo steroid that is andrastin D in which the keto group at position 3 has undergone formal reduction to give the corresponding 3alpha-hydroxy compound. It is a 3alpha-hydroxy steroid, a 15-hydroxy steroid, a 5beta steroid, a meroterpenoid, an enol, a methyl ester, a 17-oxo steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from an andrastin D. It is a conjugate acid of an andrastin E(1-).

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Telaprevir is an oligopeptide consisting of N-(pyrazin-2-ylcarbonyl)cyclohexylalanyl, 3-methylvalyl, octahydrocyclopenta[c]pyrrole-1-carboxy, and 3-amino-N-cyclopropyl-2-oxohexanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has a role as a peptidomimetic, a hepatitis C protease inhibitor and an antiviral drug. It is an oligopeptide, a member of pyrazines, a cyclopentapyrrole and a member of cyclopropanes.

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Resolvin E1(1-) is an icosanoid anion resulting from the removal of a proton from the carboxy group of resolvin E1; major species at pH 7.3. It has a role as a human xenobiotic metabolite and an anti-inflammatory agent. It is an icosanoid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a resolvin E1.

7.4378366 12.813697 1.0286059 -7.7533684 -4.053093 -9.383989 -8.521609 4.041302 -10.457277 7.041372 11.790182 -7.6245284 4.716096 5.3486433 2.5471597 -5.980227 5.951812 3.4673307 -16.265625 6.3890743 -5.597667 -7.41544 -2.8119316 -9.390811 -8.468055 4.726211 8.960862 12.701175 -6.361436 -7.81946 -1.3577831 -4.9789414 -5.416401 5.8867426 15.485183 7.9028444 1.2927436 3.9200537 -0.8490536 4.4540415 1.4420742 -5.121075 0.1649782 1.6384325 -7.4857817 4.8523655 -1.2682658 1.0275865 -3.538504 1.1763841 8.183705 6.235941 4.325077 5.4697084 -0.18169078 -2.9293935 -2.2184534 2.1466913 1.9155111 -5.757681 1.5252292 -7.9915304 -0.2952343 7.9654913 1.8484834 0.44454014 4.86338 -0.11997292 4.147149 -9.212032 7.8813386 0.8883201 -7.892252 -0.4975189 -3.604979 2.9424894 -7.573729 6.895518 2.9834387 5.644178 -4.915038 0.76409554 2.2083313 9.9231825 1.6277933 -4.2562647 -4.244014 -1.5965272 9.776954 -3.4230545 3.8293815 1.4190464 5.5516553 -1.8060497 -1.601439 4.8192744 -2.3276222 0.48036554 -3.7641578 1.8749061 5.875434 -1.2278469 -6.8341928 -4.7572556 -3.4588313 5.3659654 -5.2384777 3.9469237 2.926463 4.424194 -6.2275047 -3.278051 -11.56221 -5.3826 -0.32958436 -0.35313705 -8.313397 7.920705 5.641477 10.38373 12.099264 -1.042789 2.9774332 3.3396356 7.6762724 -14.957014 9.48778 11.322359 -5.77886 5.3010817 9.662875 -2.9447255 -4.6991343 1.9460685 8.006868 -8.14852 0.994247 -0.7966985 12.624505 2.0290132 -0.8144938 0.834215 3.4031212 6.925578 8.4474 -14.092392 -3.0409818 5.940686 -4.5824876 -2.282941 -3.0729702 -3.022576 -10.716519 4.1480217 2.1892784 -3.810526 -1.680886 9.119971 11.696844 -1.5191029 -9.769338 9.184849 2.545841 -5.578199 8.483639 -0.16218068 4.4515 8.6119995 -1.870701 4.0643435 -3.9214077 12.240984 -2.0277596 2.3202586 -4.653817 4.1171155 12.114511 4.8334856 -3.925612 -7.108726 3.989076 1.6816498 -11.416223 -1.2134794 5.2899423 3.3794804 -6.614378 -2.4439352 3.6928287 7.04874 4.70935 11.764913 1.9683627 -4.88551 5.3934484 6.9530597 8.389035 1.498721 5.953994 0.99100435 4.1784973 2.589453 0.69539046 -1.2174673 3.28527 -3.3706253 1.6928253 -7.1162486 7.232298 -2.774404 1.2574097 2.9741635 7.0791087 -5.717571 4.3711023 -3.4221592 1.1476249 -7.3270483 4.5414715 -3.32793 -1.4691883 6.7875896 -3.1964085 4.0686426 -13.065798 3.4982486 -7.84287 1.3479435 -3.0356069 7.0263515 3.2704787 2.8316958 2.6131473 -3.6403513 6.057028 -5.766629 3.6630073 -5.818236 -6.5173745 -11.101154 -4.6876864 -1.8363374 2.1254082 -7.5099454 3.234382 7.017878 -6.305711 -0.27978915 -5.1375985 7.4125543 7.826825 3.6633868 1.1693542 3.692746 1.3577561 -7.0123796 9.969079 0.80703557 -8.406568 -4.2667255 6.7702136 -5.7609034 -3.4077477 -4.352037 1.9325557 6.3184185 11.436121 -1.1417376 8.355492 -2.1819181 -2.2124345 -2.3291414 -0.32829702 0.974112 2.0732546 10.241 1.4124244 4.217848 5.6077933 -4.0827866 -8.582245 7.4522195 -4.2510695 5.270878 8.518908 5.0914836 -0.33602995 -0.56995153 8.14118 6.3792677 6.834385 3.2570286 4.2699256 -3.2344675 -1.0067956 -1.5360005 -1.3961607 3.3950477 4.0022426 1.3690693

Arthothelin is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6, chloro groups at positions 2, 4 and 5 and a methyl group at position 8. It has been isolated from the lichen, Lecanora iseana. It has a role as a lichen metabolite. It is a member of xanthones, a polyphenol and an organochlorine compound.

-1.0452172 3.7392595 -5.115153 -2.455933 -0.13913858 -4.817091 -6.93636 1.598076 3.395471 -3.1595788 8.481579 -7.7240176 -1.913173 12.024422 5.1517205 1.4770535 9.767882 -0.44028792 -16.640139 4.718062 -5.050522 -8.073199 2.1759229 -3.613668 2.2711174 -0.9934345 -1.034935 10.468199 -0.4896938 -2.42801 -1.504235 -2.6170182 8.694194 6.937516 2.4360957 6.742788 1.2496603 1.0009015 2.1946743 -2.4224937 -1.3322884 -2.9020095 -1.1879033 -11.057364 1.8159535 -0.9400132 8.267804 -7.054933 3.38284 6.68381 4.5225224 0.49718705 5.7059336 6.776474 0.2977696 5.488307 -8.709824 -4.837697 -5.549393 -3.0476134 -0.87319523 -1.1056345 -0.2002271 2.5821903 -1.5061716 -0.30418402 3.0065424 7.492148 -1.4758098 6.284705 4.3588047 -1.0237441 -0.77386826 -2.551441 -2.718709 -4.2526493 -2.6482935 9.915848 12.870313 9.483026 0.34727472 -5.904471 -0.24409345 0.026182722 -0.48917302 -1.2162306 -2.2292001 -0.577078 10.490618 -4.0757866 -0.73321533 -4.834292 -0.12059467 0.7798695 0.22390147 4.519232 0.001624506 3.3967237 -5.1129737 1.2037101 3.0914695 -7.9673667 -10.134205 -1.4949895 5.4771667 1.2408164 0.42889553 -1.423099 2.5795798 -2.7510302 -5.0695267 -1.2583407 -1.5623406 -1.5675738 6.0101485 -4.5024915 0.09544736 -1.3945166 2.6339293 7.1338983 5.011304 -2.6355565 -6.9007573 -4.3222594 6.2851553 -4.5252852 6.075206 1.9057689 -5.6656933 2.6412442 2.6833546 0.009329766 -10.35692 4.881559 12.4097805 5.406243 -0.31735593 -3.5098383 5.1641493 10.04613 -1.1070576 -4.9500804 -3.3119712 4.998749 8.548344 -7.6537237 -2.9650111 4.0445976 -7.2404704 -3.7374377 6.462 -1.5634259 -14.937592 1.9737821 -2.3663359 2.0893028 9.11468 1.2433034 -4.532062 -6.4545293 -2.2979538 1.4606583 -4.061715 -4.6427727 7.5764112 -6.373979 13.586901 5.8914566 -3.5841682 -4.3898935 -2.5272396 3.47386 8.190599 -5.3630877 1.1573771 -1.8138977 3.6461616 -2.326334 -2.5213919 3.2492461 3.6367342 -0.97995174 -7.4771094 -4.532664 4.076761 -1.814345 -7.465004 5.5385222 0.94556236 1.0637479 6.0995507 1.6014451 -0.00945336 0.69713545 -7.9535127 -1.4286634 1.8953708 -6.9018497 -2.9713445 -2.9908962 2.865583 -9.575637 3.5210228 2.6999784 -0.9198079 -0.2872988 -1.671041 -3.0770373 5.104201 -0.19277403 -6.436471 8.241013 1.4830797 0.60413563 3.6551003 -0.6977326 -1.3893441 3.5525699 -3.2829735 -2.236765 2.4631371 -8.380702 -4.264967 -0.0444583 -3.1557617 -3.2709816 7.8183713 -9.457061 4.597411 -6.9691315 7.546875 7.6905684 3.4040453 0.7006526 -4.043488 -0.22954991 -0.0701915 0.5316894 -1.610199 0.85262394 0.5285774 -9.899517 -4.8019867 2.604218 1.2372863 -0.93056744 5.8694158 1.5442675 -3.5437167 0.94817233 0.373355 5.0499144 4.4084463 -1.8718228 -5.0201826 -3.5531864 4.795048 -5.359667 4.8213267 -6.381295 0.8274425 -3.7779503 -3.1388888 5.615868 -7.855983 -0.046760738 -0.15736328 0.9318383 1.2696933 4.6220117 7.6721597 -5.175148 0.32078686 12.053658 9.395546 -3.907521 5.2309093 7.0597954 -0.17897941 -1.9935372 -12.0363865 -6.5234942 -6.417196 5.8611894 3.8433948 -4.184088 2.1635149 -0.18674669 5.7635107 -0.12834992 0.3150315 2.659183 5.9578543 -4.868767 3.5472655 -3.1512296 3.5286438 2.493408 0.96905565 1.3307972

Trans-2-icosenoic acid is an icosenoic acid in which the double bond is at the 2-3 position and has E configuration. It is an icosenoic acid and an alpha,beta-unsaturated monocarboxylic acid.

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4-nitrophenyl phthalimidoacetate is a carboxylic ester obtained by formal condensation of the carboxy group of phthalimidoacetic acid with the phenolic hydroxy group of 4-nitrophenol. It is a C-nitro compound, a carboxylic ester and a member of phthalimides. It derives from a 4-nitrophenol, a glycine and a phthalimide.

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Ethyl (2S)-lactate is the (2S)-enantiomer of ethyl lactate. It has a role as a Saccharomyces cerevisiae metabolite. It is an enantiomer of an ethyl (2R)-lactate.

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Pencycuron is a member of the class of phenylureas that is urea which is substituted by p-chlorobenzyl and cyclopentyl groups at position 1 and a phenyl group at position 3. A fungicide used to control diseases caused by Rhizoctonia solani and Pellicularia spp. It is not highly toxic to mammals but is moderately toxic to birds, most aquatic organisms, honeybees and earthworms. It has a role as an antifungal agrochemical. It is a member of monochlorobenzenes and a member of phenylureas. It derives from an aniline.

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Burchellin is a neolignan with formula C20H20O5 that is isolated from Ocotea cymbarum and Piper wallichii. It is active against a variety of parasites including T. cruzi, the vector for Chagas disease. It has a role as a plant metabolite, a trypanocidal drug and an antifeedant. It is a neolignan, a member of 1-benzofurans, an olefinic compound, a ring assembly, a cyclic ketone, an enol ether, an enone and a member of benzodioxoles.

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Hydroxymethylphosphonic acid is a phosphonic acid having a hydroxymethyl group attached to the phosphorus. It has a role as an EC 3.11.1.3 (phosphonopyruvate hydrolase) inhibitor. It is a member of phosphonic acids and a one-carbon compound. It derives from a phosphonic acid. It is a conjugate acid of a hydroxymethylphosphonate(1-).

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Rac-1,2-dichloropropane is a racemate comprising equimolar amounts of (R)- and (S)-1,2-dichloropropane. It is used as a fumigant to control nematodes in soil and insects in stored grain. It has a role as a fumigant insecticide, an agrochemical, a carcinogenic agent and a polar aprotic solvent. It contains a (R)-1,2-dichloropropane and a (S)-1,2-dichloropropane.

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1,1-dichloroethene is a member of the class of chloroethenes that is ethene in which both of the hydrogens attached to one of the carbons are replaced by chlorines. It has a role as a mutagen, a carcinogenic agent and a mouse metabolite.

0.45126683 1.1556869 -0.67365694 -0.74894977 -1.3345641 0.017992035 -1.8179868 -0.77358454 -1.4411763 0.8412945 1.3259523 0.05259292 0.8890462 -0.11617744 -0.26766866 0.50304663 1.8970402 -0.96107185 -1.8304441 1.0889072 -1.2518458 -1.0538806 -0.7771889 -1.5372037 -1.7223791 -0.6406968 -0.30638507 2.3378 1.4638028 -0.20265065 -1.4093032 -0.5702296 1.1775889 1.4325018 0.7842906 0.67072654 0.6681949 0.5523186 1.3180414 0.20913556 -1.1114635 -1.3710718 1.4206188 -0.9032587 -0.03583935 -0.9116925 0.2645508 -2.4335558 -1.1962471 -0.7386625 1.7479033 0.014784053 1.5261909 0.6897655 1.565769 2.6694283 -1.190077 0.041095555 -0.35177788 -0.04452558 0.4687754 -0.2049935 -0.5285039 2.2736752 -0.16352265 1.658599 0.79998744 -0.062269688 1.209208 0.59708697 0.90724593 3.301341 -0.84833837 -0.8455115 -0.95662624 -0.1597405 -0.6598903 0.4811991 1.273165 1.0886569 -0.61373055 -0.4799788 0.029748179 0.5228396 0.6379297 -1.6234677 -0.43552333 0.61673856 1.8872838 0.7626476 -0.05702707 -0.1322073 0.46681216 1.4326273 -1.3740151 0.40617272 -0.15590002 -0.73898613 -1.1834241 0.06667152 3.0565174 -0.6908028 -1.585556 -1.4736742 -0.39642662 0.39481652 -0.7920808 0.5154311 0.049440235 1.754852 0.29230943 -1.301862 -0.6146127 0.052726924 -1.4128113 -0.05269009 -0.2950073 0.017692976 0.045536295 -0.16682665 0.30810672 -2.0941668 -0.15064767 -0.6576457 -0.5685666 -0.71640253 0.4176153 0.17452024 0.02955988 -0.47811222 0.3885327 -1.7098874 -2.8768725 2.398849 1.3831475 0.9789035 0.046043947 -0.22320892 1.9419528 -1.012267 0.42649382 0.21995223 0.36040768 0.68914175 0.9446256 -3.3567193 -0.6657618 0.8096954 -0.852324 -0.009141535 -1.1266173 -0.28136775 -0.15240738 0.63316244 1.9174494 0.07269493 1.0830944 0.95161176 -1.1068449 -0.3367211 -0.29049653 0.3448967 0.35284513 -0.8062062 -1.6425126 -1.122644 2.5183563 1.1143703 -1.2308264 0.4802974 -1.8919649 -0.29601955 0.72523046 -0.49771076 1.215216 -1.7156196 1.2315855 -1.6911306 0.34681797 0.08334221 1.5914187 0.36960226 -0.59905 -1.074146 1.5264478 0.48015708 -3.952749 0.44161135 0.66096026 -0.0035023317 2.1327572 1.3043289 0.60691833 -0.7377652 -0.857224 -0.43852293 2.7350223 -1.2199184 0.42111087 0.48902905 -0.43174228 -0.843946 1.2258664 0.478589 -0.38171083 -1.0584167 0.11718504 -0.5255335 0.8114612 -0.116295174 -1.5738814 1.6613083 0.790302 -1.0638354 2.1497579 -0.6262145 -1.2961539 -0.6962421 1.1545749 1.6387633 1.6592535 0.31291848 -0.98650074 0.75842303 -1.5207963 0.92183506 -0.2337302 -1.2620424 0.3609698 0.38806146 1.2737411 1.0354017 1.0325525 -0.5395622 0.75012195 0.82381535 0.38045684 -0.27093512 -1.2892212 0.62092066 0.13995947 -0.3137207 0.023030013 0.6728662 -1.735391 -0.97857237 0.5651419 0.17699595 -1.8630915 -0.90705377 -0.20822689 0.7503801 0.4090759 -0.51061046 0.26427925 -0.026807237 1.0759003 -0.013320476 1.0230396 -0.32276624 -0.44707304 0.21905428 0.4603409 -1.1419425 -1.358407 -0.7678718 0.44831437 0.11174892 0.1483019 -0.63411814 -1.3834012 -0.12754953 0.9707707 1.3266413 0.8267117 -2.102875 -0.16650441 1.4585537 -1.0351977 -0.5662333 -2.684802 -0.41438866 -1.3518955 0.382496 -1.0451262 0.3822404 -0.82755214 -1.0548136 -0.6638042 -0.2373535 0.97693825 1.1117011 -0.29812807 -0.28857815 1.3501848 0.23428391 1.2547616 2.153545 0.17133136 0.48817295

5,6,7,8-tetrahydrosarcinapterin(4-) is a tricarboxylic acid anion obtained by deprotonation of the carboxy and phosphate groups of 5,6,7,8-tetrahydrosarcinapterin; major species at pH 7.3. It is a tricarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5,6,7,8-tetrahydrosarcinapterin.

-1.5208782 18.646658 1.371742 -8.713313 -2.1670806 -26.248892 -5.231011 9.660344 1.6413449 4.3260674 9.493202 -17.112925 -3.4435184 9.952688 -0.6947118 -8.323903 -0.90042466 -2.3105564 -29.889208 12.457372 -22.539303 -18.848413 -13.223109 -16.463129 -12.850371 8.354006 4.7433524 13.15697 -5.7072363 -18.180073 -2.3304398 -11.39534 3.9240947 17.906826 17.902744 10.3844795 -2.4155626 13.316039 -3.750993 9.099571 -9.180277 -0.23588336 -5.039454 -7.953418 -15.1494 -0.44442484 5.1777177 5.893407 -4.4008517 15.807859 18.948439 -0.8721007 10.162106 11.631616 14.664212 -4.4910126 6.014711 -0.67517626 -11.167358 -4.097086 0.8730604 -7.7543397 8.136199 11.138927 -8.0836525 3.3634255 10.172666 6.9168954 1.543289 -3.9935799 4.0088844 13.326927 -19.371174 -0.7100343 -8.838199 -3.2039447 -17.864958 10.478596 6.256997 14.101113 -10.316524 -16.770409 -1.6932048 7.8655434 4.3801503 -6.781403 10.441511 12.106093 14.431362 -4.1935067 -6.1494617 -4.496171 -0.026374675 4.6887617 -5.174778 8.686781 8.267553 -1.5903997 -6.408823 1.0047807 9.082718 -0.9122071 -18.205751 -9.044609 5.5484858 -4.3235116 0.17181306 -1.8581204 0.99510425 13.4400015 -13.303528 -9.502893 -12.608894 -2.665159 18.825598 -6.457406 3.495349 2.5784433 12.528888 14.398102 16.189222 -1.0823594 -23.880323 -4.949626 13.216546 -21.42806 26.835903 20.099539 -5.9519258 12.349232 16.730303 0.46021116 -20.530277 14.905635 26.968756 1.3926021 3.0194182 -4.9450693 28.048796 10.485995 -4.5423965 -7.354992 2.4814987 17.191538 28.647646 -17.370241 -3.7670894 19.338612 -15.733712 2.822468 12.073229 1.8968935 -30.882505 1.6103256 -1.0158304 1.1126612 24.689312 12.682798 18.221981 -12.520131 -19.392506 3.0628183 -16.268568 -12.203518 11.444921 -14.270962 30.706802 11.087501 -13.160126 1.6598502 1.2832855 11.637005 10.694808 -6.5914044 -0.5037674 -6.969628 23.770332 16.8512 -6.6193438 -12.954388 4.1317205 -1.7983282 -12.864884 1.8351132 13.075117 -4.458315 -4.6033497 3.733716 9.730296 4.83016 20.195728 16.526056 0.75005907 -4.4567494 -9.124813 5.165327 6.068298 3.6666658 -1.784979 -5.308596 -7.296402 -9.854667 11.737546 17.930862 6.679951 0.99748677 2.5375385 -1.4186618 10.846857 9.849056 3.9450552 4.1860466 -0.48813325 1.7000825 5.346799 8.969658 -7.942405 3.4725757 7.246137 -4.361295 0.53090155 -12.797253 -10.448552 5.8378015 -23.160831 -7.9534125 -1.2808831 -2.6112666 -5.889768 2.4023123 -1.7452744 12.404013 -5.9955544 -5.750987 5.269374 -2.5013185 16.247059 -2.6765187 -3.2565627 -2.3968747 6.838469 -6.8487816 -3.2872376 -6.3967113 12.921576 -5.2950997 2.0555515 -3.256248 -4.4485908 4.1689878 16.24912 9.106248 0.295079 12.159473 -3.6159508 6.163323 11.458376 -16.989561 -2.8616579 -3.4764845 1.4360863 -11.626454 -5.197628 1.9148111 -2.2659383 2.3472135 4.96251 4.0605073 14.282812 -4.443541 0.8677737 3.1710498 5.074027 6.6600513 24.907618 6.1439276 6.9243 -4.548459 0.7506304 0.022233188 -8.1425905 -8.153314 -6.204323 6.781801 20.740805 -8.038977 -3.458296 -1.9395536 15.064843 -2.756781 15.869439 -3.1645026 23.048872 -13.820463 0.12160835 -18.274708 -4.4844766 0.64144075 8.930158 9.016999

9-hydroxy hedychenone is a labdane diterpenoid that is 15,16-epoxy-7,11,13(16)14-labdatetraen-6-one substituted by a hydroxy group at position 9. Isolated from the rhizomes of Hedychium spicatum, it exhibits cytotoxicity against the Colo-205 (Colo-cancer), A-431 (skin cancer), MCF-7 (breast cancer), A-549 (lung cancer) and Chinese hamster ovary cells (CHO). It has a role as a metabolite and an antineoplastic agent. It is a member of furans, an enone, a tertiary alcohol, a labdane diterpenoid and a member of hexahydronaphthalenes.

3.5334327 6.7713485 -2.3185067 -2.930493 -4.331362 -2.8646731 -7.273685 1.253285 -1.7667035 8.269131 11.798077 -7.7192225 0.6953728 10.784109 5.0335674 -2.4577067 10.588097 -0.8278677 -10.599439 3.1443994 -1.7142847 -10.561316 -5.504696 0.09968511 -5.242731 0.89854884 0.21136422 11.963453 -1.5781363 -8.101672 0.35296908 0.23232211 -0.708094 5.0215993 8.1807995 2.6125183 0.84662646 3.8681867 -3.1594176 -0.44924003 -3.0465047 3.0176387 10.525182 -6.512224 -0.20671935 -1.6072527 2.49373 -3.3164878 -2.3433177 1.7843649 6.9131823 -3.7687433 3.00318 1.3131379 -0.46721485 6.627311 -3.6034043 2.136349 -1.3535937 -0.16084416 5.8785 -3.9089642 -4.2477818 9.100658 -1.5887431 -1.0405145 2.8779452 4.653424 1.3627181 -4.2760105 -2.5651884 -0.62750006 -6.4099975 -0.60892093 2.5316188 -2.4210668 -1.5213532 10.823923 4.96753 6.397343 -0.14901693 -1.9472258 1.3400905 5.837887 0.13960077 -2.6488278 0.67475075 -5.3780193 10.187358 -4.671834 1.2329209 -2.5398152 0.06654768 0.46597806 -1.8794184 4.907767 0.83726263 3.631408 -6.0039034 -1.5663757 -0.5643555 -10.496501 -5.780051 -0.32003063 5.4496903 4.7730803 -1.9796727 -8.607502 -0.12819189 3.41589 -6.254457 2.8952794 -2.1535766 -5.064178 7.2160068 -3.573521 -0.5761891 -2.0385575 2.6185408 8.333502 2.6983595 0.8536063 -2.010545 -1.5661861 8.540464 -10.531354 6.473035 1.9545696 -1.07951 6.349959 1.3827807 1.0817403 -7.352952 0.7519641 7.5665174 4.424276 1.9149364 -1.0255103 5.907599 8.805881 -2.2997708 -0.10378871 -1.0518304 3.3016503 3.286006 -7.876007 -5.7789316 3.1054442 -4.5329075 -2.8428874 -1.6852691 -3.0703452 -10.082926 2.82632 2.9342775 -2.2161303 1.5026867 2.7174933 4.4795046 -6.640183 -0.6076948 3.7357163 -2.763032 -3.3109567 -2.3133955 1.7893064 7.8516364 4.543994 -6.2225366 -4.5022936 0.5568571 4.813788 1.2188748 0.024078187 -2.1448326 -3.2116137 0.6030828 3.1933267 -2.2120943 3.325964 -1.1448961 1.0932539 -10.046529 -2.424745 2.1170669 -0.56066215 -8.718298 3.79297 -0.891503 -0.44464284 6.459536 2.0368 3.0498934 -3.773336 3.1425586 -0.28705007 9.637346 -2.5367692 1.0630493 2.1149237 1.1481996 -1.8252931 1.982248 7.0097394 1.3551108 2.613153 4.748453 -2.9051275 5.208922 3.625073 0.4593892 3.4784784 -0.31167227 -6.568074 5.329036 -1.490851 0.4054299 -0.9345624 -0.14564838 1.6495947 3.752531 -5.1271505 -5.72868 -2.339459 -2.2772732 -4.249743 3.1114254 -0.76218325 2.3300436 1.1119728 0.7423807 4.9641776 4.8080397 -4.9728346 -0.6536901 0.9013239 -1.1861023 -1.4206163 -2.0113962 -10.08639 -3.4272673 -0.107607186 -6.4582124 2.1154494 -5.1831794 -2.4584095 -0.0890185 4.261543 -4.4432864 -2.3005428 2.2774808 2.4763815 -1.5716356 -0.16676348 -1.1337303 3.7965884 4.309135 -1.3461442 0.90335226 -3.9608974 -5.2207336 -1.452558 -6.0832596 2.6258535 -5.7298107 -1.9595082 1.6966648 -0.7457053 1.8710843 0.10195333 1.1636654 -2.1379855 -2.0419312 8.640124 4.178404 -2.0344636 -0.041981958 7.4407196 0.6908381 -3.6407924 -11.799811 -2.6724637 -2.6685393 4.8050475 1.4263972 -3.9174926 -5.367392 1.303733 8.06085 4.978029 2.0063033 1.1117107 9.471051 4.609274 -2.3495514 -8.447646 3.625602 -0.5064368 0.38213262 6.7849965

2'-deoxy-5-(4,5-dihydroxypentyl)uridine 5'-monophosphate is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5-(4,5-dihydroxypentyl)uracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a dUMP.

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Geraniol is a monoterpenoid consisting of two prenyl units linked head-to-tail and functionalised with a hydroxy group at its tail end. It has a role as a fragrance, an allergen, a volatile oil component and a plant metabolite. It is a monoterpenoid, a primary alcohol and a 3,7-dimethylocta-2,6-dien-1-ol.

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4-hydroxychalcone is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 4. It has a role as a plant metabolite and an antihypertensive agent. It is a member of chalcones and a member of phenols. It derives from a trans-chalcone.

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Oscr#18-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#18-CoA; major species at pH 7.3. It is a conjugate base of an oscr#18-CoA.

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Sulfadiazine hydroxylamine is a pyrimidine having a 4-hydroxyaminobenzenesulfonamido group at the 2-position. It has a role as a drug metabolite. It is a sulfonamide and a member of pyrimidines. It derives from a sulfanilamide.

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Ridaforolimus is a semisynthetic derivative that is sirolimus in which the hydroxy group attached to the cyclohexyl moiety has been converted to the corresponding dimethylphosphinate. It has a role as an antineoplastic agent and a mTOR inhibitor. It is a semisynthetic derivative, a phosphinic ester, a macrolide lactam and a cyclic acetal. It derives from a member of sirolimus.

6.502257 14.426357 -10.167387 -4.078836 -13.466063 -12.785828 -15.857907 0.8320062 6.9913225 15.992383 8.972079 -10.669638 -3.8418555 34.895252 3.807025 1.8653269 20.81998 -3.2404308 -32.96412 20.467817 -14.594611 -23.226406 -19.52226 -3.3210142 -17.831612 1.0842886 -0.56590873 31.675781 -1.9651412 -14.320176 5.855946 -2.809101 -0.35522866 18.584076 27.612072 0.548239 -3.1727223 12.114047 -11.045019 -4.467781 -10.42099 14.2868805 15.109461 -7.055148 -2.24433 -15.930372 7.7460413 -7.1151485 -0.49667552 15.729319 19.861721 -13.865072 13.6816635 -2.1593065 8.792433 8.52399 -6.743552 2.9652138 -12.379061 -2.2359405 11.301618 -10.787235 -6.367251 27.150661 -8.729528 -3.9093275 6.2353034 20.293442 5.6107044 -6.978172 -7.7656903 8.397664 -17.719395 -0.35717455 6.91199 -10.263033 -16.125591 25.922138 10.623378 20.22095 -15.048242 -6.800569 8.006458 15.766376 5.5284114 -16.600365 12.858894 -13.385483 33.237484 -17.482035 -1.9334309 2.0058756 -0.011912763 5.5670185 -12.001177 12.850528 1.7323596 3.594047 -2.168983 -7.8968787 4.437973 -18.243895 -22.807705 -0.7343139 20.571379 6.0420246 -3.3665917 -19.728548 -12.2185135 16.123878 -13.989789 -2.8749087 -1.4593279 -2.7878284 23.354614 -11.44616 3.6534474 0.93040705 17.84162 9.82522 6.2710576 1.9038562 -16.571192 -4.018912 16.916739 -31.95769 31.319004 7.376986 -10.517254 19.288618 16.95845 8.043466 -28.771177 17.626677 30.22559 6.796194 16.206013 9.92452 15.203707 27.130445 -3.4991846 -3.3837981 -9.46204 7.1692195 16.000969 -9.253076 -12.1996765 21.564062 -16.571209 -0.20733757 4.007126 -1.4108407 -29.647013 6.110061 0.4188049 -3.0535243 21.053091 11.477782 12.92828 -14.415348 -21.177877 2.5398932 -20.149887 -6.6626396 -2.5091817 -11.742956 31.424726 15.413289 -23.621183 -9.77858 3.4776 14.427587 9.308404 1.2404552 -5.636417 -8.03885 5.645692 19.083391 -0.2796719 7.7388935 -1.2414728 8.188519 -13.664612 -2.8232698 7.4930067 -11.601737 -9.127245 5.2523136 5.2336125 4.085377 11.906503 9.154044 7.3342333 -4.4333067 1.8071513 3.873025 8.822678 -4.7999477 3.1392894 12.223025 4.250392 -10.56891 8.016209 22.782995 10.302493 11.761901 7.09124 -7.5749245 7.96706 14.834155 7.4191165 -0.6332813 -4.1590147 -5.973374 -1.0851923 8.281269 0.64882845 0.7783613 -4.2876797 -7.1735854 5.381819 -19.479378 -5.187943 3.8496568 -9.094624 -16.756859 -8.224187 -3.5398214 -0.8752872 -0.14146698 5.244442 5.1130714 11.8926115 -4.9082265 0.2932192 2.9520688 8.699501 -1.2758448 -5.3710046 -15.269222 -11.694978 -10.209839 -11.958801 2.05268 -3.2773323 -7.608834 2.5292113 0.99432576 -9.560491 -20.191713 11.021992 6.902618 0.96059215 8.320587 2.8980007 13.866638 10.550195 -16.947803 0.13272592 2.561974 -18.182882 0.31107268 -18.297945 -2.2916 -12.242432 -6.2610445 2.856296 -5.095175 6.2789025 5.4763436 2.036904 -7.7537246 -3.3998113 3.7740889 18.436777 -9.395392 2.9872572 -3.1723406 -0.6443384 -6.8762813 -21.961107 -11.956186 -8.91092 14.288633 7.680437 -21.635288 -15.850984 -3.4233065 14.227086 6.3274136 -4.401842 -9.814147 32.980885 -5.7877326 -5.940423 -29.30051 4.1110535 -6.264137 -4.579347 19.410692

Guanidinoethyl methyl phosphate is an organic phosphate that consists of phosphoethanolamine bearing N-amidino and O-methyl substituents. It is a tautomer of a guanidinoethyl methyl phosphate zwitterion.

0.9175551 4.818411 -2.665316 -0.16184059 2.2695448 -5.146148 -3.12405 1.0628804 -1.6153747 4.2827153 3.862799 -6.0015674 0.46366632 0.699386 -0.024271294 -1.8547205 2.310366 -1.2178552 -8.51937 3.909785 -1.957833 -1.0097777 -2.679771 -2.6560304 -2.9411924 0.17697155 -1.5375742 4.507317 -3.40879 -3.3251867 -0.71041405 1.3416057 -0.053361744 3.784902 3.7860312 -0.3622631 -2.9895527 3.09418 1.0048801 0.049756266 -2.9658678 2.0106692 -3.2010934 -1.4305485 -4.9418178 -1.7344754 0.71654576 -2.0300798 -1.5132525 1.0705206 3.049553 -1.3257822 1.0094254 1.5554845 2.807974 -0.9936301 -1.811417 -1.3837118 -3.7288742 -3.7213564 1.270075 -2.5752795 2.7771277 4.152253 -0.9003692 1.2311594 1.8115106 0.7311946 0.42206088 1.9881829 2.0533187 2.478249 -6.3654304 1.7435715 -0.80940276 -0.20343031 -3.647827 1.7472806 0.89881456 4.49362 -2.611938 -2.9397147 -4.4986033 2.6943972 -0.6020888 -1.239579 1.6295952 1.5760623 5.237707 -1.1629732 -1.9376571 1.2057524 0.10895112 1.0950985 -2.3691406 -0.6077162 2.3045797 -3.430598 2.8072445 1.575382 3.885457 2.4957016 -3.1696882 -0.9274112 0.1840618 -0.90955555 3.0741937 -1.9420631 0.5090178 4.7546444 -3.9939103 0.31956685 -3.581264 1.1734246 4.023733 -1.0776114 1.0514599 -0.6832808 0.80861044 1.5129251 2.2996042 -0.48529643 -4.77374 0.70974207 0.5573738 -4.2663703 6.0119057 4.216375 0.5399636 3.72877 4.477456 -0.97984666 -2.021823 4.860536 2.7686474 -2.215132 1.4324384 1.5807035 5.6221275 2.239377 -0.769398 -1.1550227 -0.11605999 1.2060707 6.033381 -3.9367905 -1.8257914 7.0640965 -5.723682 1.1250448 3.5111642 1.1939224 -1.9472356 -0.21250606 -0.7982055 2.6580713 3.9316187 5.2159023 5.1293774 -2.0632164 -4.5737724 -0.65698695 -3.7281482 -0.88442296 3.6852775 -2.5833788 7.324562 2.725624 -2.9225638 -0.61988896 1.1518803 3.472897 2.309514 -0.19097716 0.13275525 -2.622664 6.215139 2.5358548 -1.3281091 -3.9229283 0.11133183 -0.3449401 -2.2180014 -2.7010312 3.3785522 1.3430012 -0.22299026 -2.07086 2.581831 1.0086807 4.9034214 4.096914 1.5697527 -0.89174724 -3.492675 2.5914142 2.0731053 -0.3499419 0.4966634 -0.5667975 -4.447828 -3.37903 2.1130726 3.4258342 1.8064928 -0.0362755 0.07795572 1.9912627 2.4063323 3.518092 -1.3388108 0.7908176 0.07952577 -1.7272332 0.22630262 2.182383 -1.1885504 2.0798957 4.1671524 0.7472741 -1.1507502 -2.7349644 -0.8347938 2.30705 -4.8044105 -0.2896569 -1.910727 -2.8129666 -2.200698 0.90848345 -0.4988244 2.2341263 -3.1480975 -0.38115048 -0.6384772 2.7903223 3.3371556 -1.6085925 -0.25136036 -1.4292685 2.0671978 0.8938997 0.6418164 -0.7525139 0.7693433 -1.8186407 1.1556089 -1.2401358 2.104151 1.888175 1.8466548 -0.93565404 0.30959165 1.7842821 0.72714293 4.1630163 -0.010419607 -5.671863 -0.37919277 -0.48771662 0.8472767 -2.3297167 -1.3304118 -2.0843353 4.009135 -0.85920155 0.5881716 2.79798 0.9182973 -0.84972554 -3.292211 0.73674446 3.5356603 -2.1517508 2.2557871 1.9316545 -0.23629458 -2.7495062 1.1615747 1.0715034 0.7435223 -4.6440387 -3.1645901 -1.4749244 2.958492 -2.764677 2.701409 -1.2754536 -0.07233743 -2.242598 1.889765 -2.657235 1.300114 -1.4343737 2.2310596 -2.3252509 -1.1385884 2.7627232 1.7390772 3.6090798

C7-indocyanine is a C7 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye. It contains a C7-indocyanine cation.

7.9938784 9.857179 -1.772135 -5.2212434 0.027622193 -6.8208504 -12.915409 5.144175 -10.551159 9.087957 18.705702 -11.635243 5.0197215 14.582747 8.340192 -9.991965 11.317401 4.184363 -14.579052 4.837997 -2.5371037 -6.5994673 -3.2252102 -5.936662 -3.033512 -0.47736064 2.9206796 14.398997 -5.7619696 -14.239361 -1.9979511 -2.7315907 -3.928724 4.404666 8.588873 7.9005833 4.1995697 2.6694853 -0.900264 -0.9068458 -1.5606384 0.3237348 10.501936 -6.2128005 -4.0062037 3.6223853 6.023956 -3.9887295 -0.42793918 -4.602116 9.541372 0.95896685 5.2134767 5.551523 -9.087429 0.62137914 -6.7329583 -2.1408396 -1.6800661 -3.286282 5.617188 -1.7567456 -5.8235645 7.4221087 -0.40873522 1.4781287 0.3520465 -0.033481754 -2.350637 -4.318484 4.0421057 -5.792935 -6.6767406 -2.1228163 -0.245592 -2.8163476 -4.561283 12.154386 9.20524 13.198044 6.4824886 0.5755854 -0.5235101 12.0515175 -3.625136 -0.26947233 -4.7597294 -7.5157413 12.996336 -3.978412 3.0542138 -3.529534 2.5744495 -1.8274931 1.3675373 7.053948 -2.0735183 3.5070813 -10.500147 2.9007308 -2.9931147 -8.612182 -5.8544445 3.3235948 -2.3281853 9.561358 0.17423947 -5.8388944 2.6160853 5.6127796 -6.070921 0.42846602 -10.721947 -11.832659 4.983388 -1.4533731 -2.0855882 4.941816 2.0668929 15.848211 10.00251 -3.6822035 2.4308395 3.424108 14.173022 -18.606092 10.739046 6.0075574 2.6276143 8.371342 7.762265 -4.835926 -9.64042 2.775222 10.287253 1.9914066 -1.1067171 -3.4258864 6.972547 11.664349 -5.5112724 3.7813838 5.124107 1.3048196 12.836982 -12.13574 -10.808266 6.4861054 -5.1131663 -3.2212462 4.448844 -9.723249 -14.1814 3.7377295 2.834501 -7.1827087 -4.727275 3.9352365 10.06937 -6.7461405 -1.6990455 5.729889 -5.175519 -3.5924368 6.813304 2.220874 12.248186 10.599636 -5.2431054 -2.4584963 2.6166644 8.97227 2.903544 4.18902 -0.62357354 0.4734363 7.148139 1.8397417 -8.430856 1.4349244 7.5773306 2.9705486 -11.329001 -7.4545975 3.6363196 1.9880333 -16.160793 6.699057 -5.0583124 0.6282171 12.2617035 4.3450575 0.84535843 -4.6915283 4.2730937 -0.23503074 8.950954 -2.3286617 5.096961 3.2509696 8.7817335 -7.2765436 0.5285196 2.0222473 0.4527063 1.8258638 4.2414193 -9.993244 9.665912 -1.0249965 -2.8003783 10.921406 6.084922 -1.7329899 8.624156 -4.0201554 1.4235787 -2.7939029 -0.7127222 -2.8785877 5.7106075 -4.3323746 -10.63691 -4.983637 -9.052597 0.7180248 1.7812245 -4.5271807 6.653374 1.6838285 6.4097767 12.162716 7.5768356 -4.858125 -0.4644863 -4.6495466 -2.6919544 -3.6954222 -4.866602 -12.715937 -4.418685 -7.3789315 -6.7289834 -0.13609366 -5.773721 5.0058084 5.1269755 3.8568857 -7.3216987 5.5868077 4.1328053 11.208934 6.540552 -5.088746 -2.5996826 -3.575447 7.0427804 1.4969851 -5.81118 -13.5476465 2.3869574 -5.4574394 -11.395866 1.357538 -6.576226 0.96123207 6.3038325 2.381658 6.438235 2.8980718 3.5082116 -7.9063435 1.1684166 15.197788 5.310246 1.5631074 2.450892 15.473473 2.1885796 -5.242446 -14.403485 -0.5611026 -7.326705 8.490084 6.5280175 2.7297544 2.6462336 0.61503845 9.959903 7.1079226 7.1753755 6.2458215 9.715692 -0.12565988 2.9694908 -4.94029 0.16609527 4.732959 5.363654 5.986354

BODIPY FL is a BODIPY dye and a monocarboxylic acid. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.

1.6876029 6.3259153 -5.567745 -1.1326479 -0.9613601 -0.76298857 -5.948953 3.285402 -2.0249822 5.2185817 3.9667194 -6.564772 0.8587855 12.218909 3.0409188 -4.9061303 5.0566006 -0.77306044 -8.649462 5.277742 -5.388046 -4.4739566 -2.9290094 -2.5503988 -1.5644226 2.6501944 -0.553766 6.032038 -0.89231956 -7.30074 -2.6433108 -0.14005151 3.2061791 6.5915475 0.84970605 3.9127417 3.935802 3.7981465 -1.0318048 -0.32883206 -1.3412591 1.7218323 4.760375 -5.854763 -4.0189514 0.19270045 5.1176376 -4.524457 -0.35098022 -0.6153042 5.362429 -0.8201368 3.8013911 3.8679752 -0.9913038 1.2849478 -0.45731777 -6.164798 -1.8471259 -2.383987 4.4075775 -3.2486632 -0.8987811 0.88291126 -1.2128363 1.0887314 -0.33777738 2.45864 -0.19713098 0.33576483 1.0000184 2.874727 -4.1934524 -2.4124548 -1.406133 -3.1586363 -1.5866497 4.085076 6.7302613 4.1313305 3.6041012 -3.649299 1.9388001 2.893998 0.35934177 -2.3303864 2.23989 -0.27776945 7.1268716 -3.7403395 -3.957759 -2.4695003 3.3434083 -1.9881432 -0.32786518 3.812852 2.105227 0.058034968 -4.083629 0.94969213 -0.649274 -5.9005976 -3.4801383 -0.95346975 0.8515677 1.8559926 1.6647422 -2.0941627 0.2885847 4.152774 -3.4480004 0.92352337 -3.693417 -3.4029913 1.8545054 -0.52069634 1.9102818 -0.15586078 0.014494665 4.745723 4.1696343 -2.485053 -4.4507847 -0.39459074 2.8750226 -7.077123 5.7383494 3.7285352 0.1305791 4.5550804 6.7344627 -0.45960647 -7.0106125 -1.4504493 7.2798796 3.021189 2.060734 0.11790474 4.7282553 4.869222 -2.2371173 2.8045347 0.37182528 3.566408 6.5971045 -7.415955 -4.493356 2.3088078 -3.8571322 1.3723376 3.7162886 -6.7656393 -9.477596 2.1016505 -3.9504225 -1.6156789 4.4088497 5.006629 1.1931652 -4.202951 -0.4591288 0.73975354 -4.0187798 -1.517171 3.0985355 -4.1477194 6.8495803 2.0686862 -3.8358715 0.7218702 -0.088501655 0.41630518 6.4237766 0.59322536 3.283196 -3.9938269 6.090166 1.8803086 -1.9202927 1.4891496 6.16572 2.3134058 -5.1367683 -4.556434 4.6157193 0.42514718 -10.239748 5.348984 0.8598166 2.8135374 8.760507 3.1579514 -0.75439715 -3.53744 -1.6384951 -2.3925848 3.0100846 0.25286368 1.2213318 1.1888689 -0.15079176 -4.9749227 -0.414541 1.6006688 -1.4301426 2.5373328 -0.0040727966 -4.9592237 4.995949 2.255393 -1.1592265 8.698558 3.8030522 0.66255534 6.1867676 -0.64642626 -3.9905918 4.0298147 -0.8744822 -2.445828 2.6194582 -7.048594 -5.290836 -2.1874454 -6.541957 -1.718268 3.8710163 -1.4052151 2.7055056 -2.8892703 4.2304087 10.127142 2.8038547 -5.953143 0.2875253 0.31070828 -0.34191263 1.9199616 0.8939393 -3.4854698 0.1452348 -4.84289 -5.713698 3.1222467 -2.683532 -3.9810247 5.309062 1.8398902 -6.419923 -1.7853204 2.631024 5.4916463 5.1600056 1.6135669 -1.7384712 0.1977238 4.752189 -0.704795 -0.6487508 -7.606336 -0.7830785 -2.1190693 -5.854244 3.2154927 -5.5914555 -0.7154356 0.98531187 -2.9703684 -0.8370048 1.2494004 -0.08284141 1.486547 1.7247934 4.4237266 6.45371 -4.667884 1.6719203 4.7358575 -0.4288413 -3.3070393 -5.706973 -2.0097146 -3.0774288 5.216288 5.1555934 -2.5490973 -1.8368884 1.5258751 2.3028677 2.1188126 1.1399013 1.2869138 6.142468 -2.600761 1.4197994 -5.2412677 3.022263 3.4286256 0.82533187 4.30542

Eoxin A4(1-) is a polyunsaturated fatty acid anion that is the conjugate base of eoxin A4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an EpETE(1-), a long-chain fatty acid anion and a leukotriene anion. It is a conjugate base of an eoxin A4.

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Cinacalcet hydrochloride is a hydrochloride derived from equimolar amounts of cinacalcet and hydrogen chloride. It has a role as a calcimimetic and a P450 inhibitor. It derives from a cinacalcet.

-3.3574967 7.132327 -1.9967312 -3.2105625 3.0737345 -6.3492126 -11.355627 2.4832695 -8.448089 5.056758 7.9802046 -6.538847 0.08258236 9.024978 1.9786887 -0.81504995 4.86162 -0.28389928 -11.552111 5.60694 -11.615541 -0.41572446 2.4240894 -9.532672 -1.6909702 0.6592478 0.15084016 8.749856 -1.2359744 -4.0319376 -3.5493994 -0.61820155 3.7489586 5.0796776 -1.9876133 5.2882786 8.175439 3.08068 -2.8170075 1.3037722 -5.060522 -0.25736287 1.9395987 -5.178326 -6.4513245 -4.6001706 10.067572 -5.291017 -0.37241662 2.6690176 7.391302 4.6751475 4.8442745 0.56632173 -3.608912 -0.3890229 -0.4902847 -7.1057506 -6.162011 -1.7586327 0.69878656 0.08975057 1.8586233 2.5037415 0.49696797 2.5330899 0.12602612 0.99644244 0.64628553 2.347085 -2.8279195 6.3414626 -1.9964526 2.5097082 -3.301856 -2.389679 -1.4145008 6.0240846 8.774691 5.8822923 5.146338 -2.4586012 0.65847224 -0.34142694 -0.37592995 -4.05034 3.2611043 -1.8051946 11.873217 -0.49986115 -4.744799 -11.001013 0.78841895 1.2709317 1.6067939 2.7477136 0.5580064 0.3954263 -8.037166 3.7379146 -1.412245 -2.150619 -2.1069834 -2.7861142 0.262646 3.218231 0.7777838 -1.6213868 2.8553789 3.858813 -5.6472473 -5.9156613 -5.5649834 -3.3229096 4.698808 -6.387118 1.1511126 2.5552988 -0.32784244 6.516326 3.9713976 -3.4540663 -8.027675 -1.7739915 7.13168 -9.020822 6.8721724 9.974625 1.7121357 3.4470077 9.121811 -2.5182457 -10.956985 3.8001082 7.142899 4.594146 -4.7453637 -7.192396 1.0839548 3.2878914 -3.8506637 1.4867219 2.8454552 7.9352527 12.408233 -12.995568 -3.3082078 3.9005156 -9.794987 4.372124 9.605638 -9.625224 -11.317949 5.8392878 -4.1864023 -1.3899181 4.645697 3.045374 1.4539878 -8.475745 0.6681144 -1.736741 -5.2337427 -4.786596 3.6753366 -2.634354 11.995186 2.5803149 -3.115324 -4.9066777 -3.5183008 -1.2247931 9.126798 -0.4973843 7.531772 -8.55078 8.990185 0.08168776 -11.078018 -2.6126237 14.144716 0.21281984 -5.040057 -2.1586752 9.541956 2.5120814 -9.387529 3.733844 0.04742994 3.6002686 13.417696 0.47747985 -1.9202793 -7.543068 -5.030683 -2.9832637 3.62234 0.27773404 -2.302162 1.237734 2.4974835 -9.376119 2.6738946 2.9212956 -0.5008549 1.7902123 -1.3245505 -3.291218 8.596665 3.9763896 -2.9517543 8.888243 2.294459 3.1278484 6.923216 3.5925472 -6.077774 5.5607147 -3.944469 -4.1018534 5.5215783 -10.751261 -8.659995 -7.203415 -10.751228 0.6109335 5.8962903 -1.022989 1.9446034 -2.1819186 3.5627694 15.007187 1.9849069 -3.8272142 -1.6345674 2.0954688 -2.4193025 3.4880133 3.786345 -0.49233824 0.8841328 -3.956578 -2.2214074 3.6594555 0.014489993 -1.9248668 5.7855086 1.4081178 -8.860187 3.8430512 3.8221443 10.462411 9.278271 -1.6524079 -9.764116 -0.3477028 5.4404173 -6.935278 1.1642822 -6.9462485 -1.802712 -0.4121619 -7.051865 3.4637866 -7.1736903 -2.479838 -0.53791976 -0.24324448 2.764179 4.9812894 3.443476 -3.0275168 3.3046904 8.291534 17.246098 -6.101523 3.670916 5.6359606 -0.58004934 -2.3942475 -11.00264 -8.230317 -9.697885 8.640386 6.870008 -1.6249932 3.2863426 -4.204315 4.108412 0.8978604 5.106994 4.288023 8.616933 -4.81514 3.1607196 -7.706584 0.5755627 4.9482346 2.0117724 5.3817196

(E)-1,3-dichloropropene is a 1,3-dichloropropene with a (E)-configuration. It has a role as a fumigant. It is a 1,3-dichloropropene and a chloroalkene. It derives from a hydride of a propene.

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2-fluorobenzoyl-CoA is a fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-fluorobenzoic acid. It derives from a benzoyl-CoA and a 2-fluorobenzoic acid.

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2-oxohex-3-enedioate is the oxo dicarboxylate dianion that is hex-3-enedioate oxo-substituted at C-2; the stereochemistry of the C=C double bond is unspecified. It is a conjugate base of a 2-oxohex-3-enedioic acid.

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7-hydroxy-2-oxindole-3-acetic acid beta-D-glucoside is a member of the class of oxindoles that is 7-hydroxy-2-oxindole-3-acetic acid in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as an Arabidopsis thaliana metabolite. It is a beta-D-glucoside, a member of oxindoles and a monosaccharide derivative. It derives from a 2-oxindole-3-acetic acid.

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Zirconium tetrachloride is a zirconium coordination entity comprising four chlorine atoms bound to a central zirconium atom. It has a role as a catalyst. It is a zirconium coordination entity and an inorganic chloride.

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Gentisyl alcohol is an aromatic primary alcohol that is benzyl alcohol substituted by hydroxy groups at positions 2 and 5. It has a role as an antioxidant, an antineoplastic agent, an apoptosis inhibitor and a fungal metabolite. It is an aromatic primary alcohol and a member of phenols. It derives from a benzyl alcohol and a hydroquinone.

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Demethyllactenocin(1+) is an organic cation that is the conjugate acid of demethyllactenocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a demethyllactenocin.

-1.970075 11.014052 -4.1642127 1.4628634 -2.175159 -21.085188 -4.484162 0.24850285 10.408242 12.76851 3.039689 -7.800347 -11.435153 22.68232 8.376659 -1.5353974 13.207813 -6.826585 -37.61521 14.740006 -10.100749 -25.872007 -15.390873 -2.518889 -11.485559 7.0673275 -1.4279915 16.417078 3.5951772 -14.38667 4.5041285 -6.153666 -0.4043081 14.550707 28.709002 0.67426765 -6.0937505 17.214016 -5.8632107 -4.370529 -14.378536 5.2563415 4.411788 -5.5583415 -4.825552 -6.0877414 1.5710127 3.2904828 1.8518723 27.274036 12.633808 -9.474596 18.586746 -1.2538041 17.518837 3.025707 -8.225741 7.6894827 -7.8519635 0.13233735 6.2813225 -7.951376 -2.49924 15.1901655 -6.3669653 -2.8523278 6.2835865 11.077831 2.0246923 -13.554223 -1.8507489 4.7171025 -16.57139 4.380785 4.850577 -9.31042 -20.522121 19.073973 3.7087831 9.8567915 -12.315118 -6.879066 1.1011431 8.816539 5.473188 -6.0771184 12.573609 -5.3643456 14.423753 -11.411468 -2.1197608 3.8588822 2.4534383 -0.4381106 -6.182483 0.52915347 5.426185 6.347057 4.233729 -9.467251 9.52903 -9.56624 -17.830084 0.72693527 15.346651 8.851762 -1.250792 -7.264204 -2.5142593 8.28207 -14.38274 2.3636172 -0.9468884 -5.4970713 21.177351 -10.754445 0.43133444 6.4874253 13.886184 10.256543 13.655866 4.6911607 -13.243131 -4.5622106 12.833499 -33.392197 26.594563 9.168593 -17.085958 15.552402 8.026137 2.6894765 -20.755981 18.171314 30.064672 8.166744 12.859089 1.2102357 17.762012 23.046413 -8.978449 -2.3074358 -0.6650747 5.148288 22.49922 -4.470065 -8.827055 19.908964 -20.277872 1.6752754 10.269879 0.79579693 -23.12556 4.295506 -3.1110291 1.0123663 24.213814 9.548477 22.726295 -12.049793 -23.632425 6.2527723 -12.182069 -2.889218 7.273717 -2.5916412 31.57119 15.549045 -18.334421 -1.892061 11.64855 20.632612 7.038754 1.8447593 -4.7773037 -3.0259836 12.145846 15.613463 -3.3428178 1.6425759 -10.954341 5.9270015 -15.668179 -3.4233468 2.894016 -11.041829 -3.6632419 -3.226005 5.431815 0.4886914 8.066732 10.05758 2.682092 8.603888 3.2891202 6.5100317 5.3875227 2.155231 3.6297162 7.8681345 1.2180663 -7.0572286 8.231025 18.236418 7.9593754 2.3409398 -2.9002874 -2.2730272 -0.39783484 7.4618363 3.3310473 -0.31677988 -3.514902 -11.4431925 -4.9469137 9.6738825 1.8132796 1.0872626 0.2950117 -10.528056 -2.0409226 -7.6841493 -2.4846816 10.629817 -8.180633 -14.145706 -13.975919 -0.25874254 4.388098 1.5782876 6.2641244 3.5472245 8.540238 -0.98566484 -4.056078 0.43500236 15.68987 -3.6511538 -15.740731 -13.240664 -7.9774575 -4.965582 -5.47407 -0.4832793 5.8619223 0.66432667 2.8398376 -4.107404 -3.3375187 -9.790733 10.189541 7.2498536 -8.09092 13.381838 10.584138 9.670163 8.108336 -17.934944 -8.429295 3.551183 -10.680217 -2.993709 -7.4985933 -5.483375 -4.6994133 -2.7956507 8.699882 -1.4991469 13.158901 2.2920496 -0.13803099 -6.329683 -0.6974876 1.2832654 16.620316 9.191278 0.3176366 -4.256089 7.8829565 0.8042437 -9.685911 -7.78536 0.5668247 8.186948 11.346651 -13.943514 -11.05454 -6.1585245 20.460491 8.821725 -1.8765544 -9.840762 27.452263 -4.5277405 0.67486155 -21.52763 2.4084065 -6.3789344 5.4520764 10.212991

To-Pro-3(2+) is a cationic C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a benzothiazolium ion and a quinolinium ion.

2.481486 7.97837 -3.0519998 -3.1676927 7.419174 -8.042248 -11.061659 3.891844 -10.07794 6.1590595 11.379611 -9.325941 3.598436 17.434011 6.8390884 -7.1258445 2.5523832 3.1770327 -13.358999 5.3834414 -3.362798 -2.8977149 -2.1615362 -6.541745 -2.2012656 2.5590196 -1.6305898 11.069953 -3.0556102 -11.16636 -3.2759407 -3.6017513 1.8787485 1.5513811 4.0996313 6.486956 3.696031 6.5684667 -0.25566065 0.7336572 -2.9029214 -1.0670502 3.5144937 -1.9026666 -6.895542 2.8897715 10.631295 -6.60083 0.9795626 -6.535808 7.536792 -1.1424336 6.3220563 0.45322058 -4.001173 -4.059787 -5.509523 -5.264905 -4.6796193 -3.8958588 1.9285883 -0.85475886 -1.3524395 3.6055439 -0.89040846 5.4181867 -4.673606 -1.5312597 -3.2671442 -4.018955 1.8323057 1.077863 -3.2390795 -0.31178468 -0.5352383 -1.0262237 -9.196514 8.988258 7.8633165 10.98128 6.0426655 -2.0478172 0.9216119 5.3589163 -4.692469 1.1477962 1.2600431 -3.9126153 10.726883 -2.8028805 -3.5670042 -7.043446 5.3195386 -1.6250501 -1.4892658 4.34466 -0.93863237 1.2675712 -8.3248005 3.8809214 -2.2850125 -4.937042 -3.6934443 0.9682406 -3.374804 4.760664 2.1988785 -6.760883 5.704281 6.1708617 -4.668889 -2.823099 -12.447875 -9.536866 8.119989 1.944822 2.785234 4.6259837 0.64313686 11.481063 8.667181 -5.500406 -3.003825 3.2252197 10.939622 -20.188887 10.504276 10.000269 2.1638691 6.557674 7.2890043 -5.3145957 -9.331838 0.99047154 8.830333 5.081606 -0.99516404 -8.10299 3.4743385 6.4369526 -5.014852 6.2868333 7.057051 3.3772175 15.966185 -7.6764765 -3.6983318 6.024387 -8.037617 0.0784778 12.094556 -10.004529 -17.458668 2.8948011 -4.5520997 -1.6712388 -2.54174 2.4535184 9.159014 -8.933702 1.057689 5.9969406 -7.5091143 -5.068353 9.010585 -1.4612312 9.846066 9.555231 0.16210449 -0.14036608 3.1089616 5.2231703 7.118823 3.9955797 4.9874234 -0.74347806 10.908557 -1.6596954 -10.441812 -0.77550614 10.814846 1.0662304 -8.552199 -12.239889 6.507731 -0.7663025 -15.239994 5.022401 -5.607882 -0.2331139 17.699701 3.0959287 -0.47175997 -4.0159006 -2.0042827 -1.2183614 2.9738288 1.0658827 1.6239785 1.6213537 6.268166 -11.680216 0.5857915 -2.5192716 4.7821064 2.7114263 2.2247164 -9.47545 9.904897 -0.5699835 -2.2347586 9.843499 4.916381 2.5253692 4.714504 2.1332254 -0.08162623 2.8484619 -0.47201943 -5.521687 4.6106124 -6.132803 -8.195921 -7.783183 -9.435823 -1.429099 2.0485346 -5.9983926 5.4116096 -2.3379712 7.860072 10.676196 5.373499 -3.8918767 -0.46928033 -3.1499412 -3.2699847 -1.6086593 -3.7016172 -3.2882354 -2.3032856 -9.995228 -4.954703 -0.8253536 -1.6959465 2.769549 4.565813 1.6598663 -5.70155 5.544231 2.0488896 14.686111 7.3295016 -2.2217429 -3.4175837 -2.1163845 6.885984 -1.2553266 -4.883729 -14.498157 3.0241423 -6.071912 -10.743391 0.23115686 -3.4945116 0.7385564 0.7059578 1.1718192 3.7002985 5.691546 -0.37934673 -3.623192 5.094288 13.505501 7.5463524 -1.0656773 3.265721 9.96183 -0.46387488 -6.604731 -8.986337 -4.753951 -7.6192784 8.307502 3.696928 0.83871937 8.367825 -0.77743906 3.9155324 2.325774 4.7253923 6.3259096 6.9900584 -3.1811485 7.352525 -5.208481 -1.2052389 8.334946 4.2585816 3.3859353

Nafcillin is a penicillin in which the substituent at position 6 of the penam ring is a (2-ethoxy-1-naphthoyl)amino group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a nafcillin(1-).

-2.0937836 3.642318 -4.93512 -3.0724006 -0.942683 -9.541296 -4.6412044 1.9876045 -3.097956 4.036158 5.7798076 -7.563603 -0.17319134 4.193798 1.9272833 -3.4453368 5.6439347 0.441801 -10.172242 5.797594 -3.8058743 -6.5648847 -1.5948632 -5.562873 -0.06464687 -0.61200243 0.040577073 6.670941 -3.5636983 -7.97346 -0.19206211 -2.1122053 2.5418375 7.5243206 3.0488362 6.0059505 -0.1409586 1.7971687 -1.6691986 2.8912055 -4.797878 5.6314225 4.374038 -3.1351798 -4.377682 -1.8427217 6.9853487 -2.533774 -1.6451294 2.4769685 7.7214084 0.43273982 5.1372395 4.3667026 -0.69775605 1.0408547 -2.766167 -2.7000825 -4.2913594 -1.7534995 2.9406588 -3.1323366 -0.26977295 6.2479568 -5.790904 2.6162772 2.7135234 2.5002074 -2.2065954 2.8761463 -1.3426875 3.0698698 -8.02884 -1.5430347 -2.6757133 -4.7233386 -7.1887536 5.956322 6.603622 9.6639595 -0.42163318 -5.6214113 -0.69713813 4.9960423 0.26645812 -1.3096609 2.1308136 0.24422348 9.972559 -2.6783693 -4.122701 -4.4770308 -1.6800288 5.679302 -1.5619086 4.8857317 2.5176706 0.7787346 -5.9721947 -0.83876294 0.3432765 -7.733912 -7.199632 -2.232974 4.597857 0.03361486 -1.6114476 -6.8543043 -2.010509 5.948105 -3.42864 -2.8657205 -7.562849 -3.3011103 6.686081 -4.6750383 5.763845 3.3161817 1.1714258 7.569759 2.2722416 -2.9863677 -4.95514 -0.76103073 10.562056 -9.555099 10.653965 6.4945874 0.03725049 4.6870036 6.8458266 1.9912945 -11.0226 7.6287456 10.912487 2.1898437 -0.8579761 -2.8952231 5.8277135 6.763612 -3.2945728 -1.4566879 -1.8635181 3.6733785 13.220624 -8.184415 -4.610509 7.3967133 -6.444497 0.68013805 8.013799 -4.719097 -11.310594 2.5974863 -0.4521358 -2.0816803 7.4294243 1.9760183 5.41297 -9.926961 -7.0012574 -1.7829841 -10.081375 -1.4732682 2.5998135 -4.738713 17.733612 8.207332 -7.831022 -6.2374215 0.59940267 1.8048388 9.660794 1.3017111 0.8765917 -5.551303 7.6092834 6.700122 -7.36863 -0.37575972 5.660331 -0.28196785 -6.883694 -2.1438894 3.3142207 -1.318466 -6.9381485 4.2397485 -0.82816774 0.21257785 11.224912 -1.2514083 2.4578226 -2.5357444 -2.8463109 -1.5621679 4.996166 0.6971468 -0.70473564 -0.34850913 -0.97788966 -9.682829 1.8070658 7.2629356 -0.9082161 1.6834621 4.2609324 -2.4148865 6.019655 3.610127 2.510827 3.7317388 2.5589778 2.0331373 6.6404743 4.5605044 -4.6274896 0.97956085 -0.17885178 -1.5811797 4.149478 -7.255132 -8.462653 -2.7811697 -10.962296 -1.4659444 4.1883726 -0.057888694 -2.355459 0.19857126 3.1359706 8.682255 -0.5618959 -3.1285708 -2.2698352 1.8573655 -0.3293168 -0.84802914 -0.5209657 -3.4569187 0.8982804 -3.592461 -3.272007 -0.1598615 -1.312406 -3.6492782 4.5015583 0.7696575 -5.9137697 1.2797434 5.9862413 6.7751765 0.07087535 -1.8029917 -5.3097363 3.281829 5.398617 -4.202038 1.6854979 -6.809732 -2.1115744 -4.88893 -7.751634 1.4656414 -4.3522844 -2.6081607 -0.26216978 4.230687 4.84319 3.4257965 2.7012126 -2.7733257 3.4980037 8.889475 9.889625 -3.3648882 0.44243914 3.7019277 -2.11369 -2.0861273 -8.33934 -5.725034 -3.004606 6.9462347 4.25717 -3.0931807 2.999324 1.800276 6.1514726 0.112110734 7.542326 -3.322415 9.724092 -2.3681295 0.5174228 -10.701376 1.0982019 1.9359363 3.5194883 5.986246

2',4'-dihydroxyacetophenone is a dihydroxyacetophenone that is acetophenone carrying hydroxy substituents at positions 2' and 4'. It has a role as a plant metabolite. It is a member of resorcinols and a dihydroxyacetophenone.

-1.305216 1.0726811 -1.0807431 -2.4971998 0.04588862 -4.5780015 -1.9832639 1.6259866 -0.70681155 0.88383573 3.2752566 -3.6819448 1.0623215 3.5534482 3.1185846 -0.38068363 2.0845366 -0.08142568 -5.5360208 1.7733036 -1.3179356 -3.508216 0.30138516 -3.8964436 1.461071 -1.0310036 0.56281483 3.8538444 -1.4129854 -1.7599714 -0.61047727 -1.4404901 1.6482863 1.9699911 -0.008030634 2.323242 0.84738225 1.3792421 0.6026939 -0.045224406 -1.0869588 1.5225329 0.51705366 -3.3122244 -0.29157645 -0.6258635 3.1896548 -1.0728317 0.12773645 3.9814131 3.530208 -0.07046731 1.0897627 2.3124557 -0.59974694 0.6720758 -3.1358936 -2.2027059 -1.3194236 -0.50780123 -1.158105 -0.7099885 -0.27139804 0.78630376 -1.6326449 0.20043002 0.9958663 0.653599 -1.0669342 2.594184 1.9533376 0.8299732 -1.3464334 0.6525249 -1.3714244 -2.2769985 -3.6865516 3.2179863 4.0391903 3.245516 0.32160863 -2.2738776 -0.54134965 0.27185813 0.56958395 -1.3096552 -0.16280064 -1.3258882 4.006916 -1.1106507 -0.6341189 -2.7412307 -0.19726208 1.2631603 0.4024647 0.68122405 1.5721556 0.16204104 -3.664903 -0.690207 0.23278052 -3.047966 -3.8257704 -1.4878328 2.3944945 0.54771596 -1.2742084 -2.4017217 1.0759529 -0.6022947 -1.7502916 -1.6214684 -1.9288583 -0.4083023 3.421211 -2.1172173 1.6777085 0.1077047 0.7901046 3.6520498 0.9423207 -0.14233476 -2.0268416 -1.2450271 3.344504 -3.0407538 2.4605424 3.3203516 -0.9396662 0.95309174 1.8869785 0.8156892 -4.736432 0.22681572 4.26666 2.5042245 -1.146214 -1.5237937 3.4050422 3.635175 -1.4955541 -1.1359749 -1.5169647 2.266248 4.986222 -4.9376283 -0.7968222 0.29231986 -3.0065255 0.7181832 3.333802 -1.646856 -6.953022 1.537257 -0.64560974 0.67944884 2.9760053 0.2999691 0.21850853 -3.8579943 -1.9170713 -0.19313022 -0.5704493 -1.7507486 3.1150262 -1.8381765 5.4400635 2.4411082 -2.561452 -2.3215785 -0.06313051 1.2058781 3.3791046 -0.06611721 0.9386825 -1.1719053 2.719159 1.6082786 -2.4010587 0.731899 3.0050604 -1.1037331 -4.9402323 -0.92637074 1.8175926 -0.78506273 -3.799899 1.4295716 -0.9860328 1.1664525 3.1030655 -0.04415682 0.7687597 -0.33412203 -3.3298614 -0.46094394 2.7453268 -0.76406926 -0.7231363 -0.8448116 -0.060901135 -4.177562 0.8160207 1.9922234 -0.95757365 -0.7284145 0.4897126 -0.84687185 3.1653183 1.719095 -0.67090285 2.9397495 0.2972627 -0.44210565 2.609782 0.47892016 -1.4283371 1.0624229 0.1146787 -1.6646973 0.8444366 -2.2042816 -3.4942956 -0.43089214 -3.5785227 0.27644482 2.5879006 -0.19021624 -0.19354527 -1.7431302 1.9236736 4.402634 -0.06292556 -1.4616162 -1.2665652 0.8286259 -1.5777702 0.06665398 -0.021806061 -1.6452892 0.33337307 -0.8957275 -1.3643394 0.36151287 0.16856252 -1.8174257 1.2201586 0.32370767 -1.387848 1.2303874 1.2742063 2.8941386 0.5015312 0.44522125 -2.1278818 -0.53250915 0.84632593 -2.2897885 0.7136214 -2.4671054 -0.18709801 -2.8732157 -2.8516433 1.4114407 -3.794425 0.16946594 -0.07674015 1.1819865 0.818701 1.6211588 1.5363048 -1.2519236 0.3854454 5.638441 3.3920536 -1.9881772 1.4353777 2.6587079 0.6767129 -0.071350805 -4.320688 -2.3460445 -1.7086968 2.1826038 2.2921596 -2.5560946 2.0692058 0.023255825 3.0897045 0.49360925 1.7676674 0.37092668 2.8681722 -0.96434414 0.27706838 -3.11647 1.8801401 -1.3584584 1.3999354 1.9442636

Octadecanedioic acid is an alpha,omega-dicarboxylic acid that is octadecane in which both terminal methyl groups have been replaced by carboxy groups. It is an alpha,omega-dicarboxylic acid and an octadecane. It is a conjugate acid of an octadecanedioate and an octadecanedioic acid anion.

1.0004209 2.7907248 -0.08389622 -6.226621 0.85728925 -4.977521 -0.87336576 5.929787 -4.1069508 2.4506152 2.5529358 -7.704378 0.56064785 -3.4124522 -1.9228091 -4.367905 -0.6128377 4.3475614 -7.741597 0.17918578 -4.288944 -3.7398732 -0.36521077 -12.11501 -1.5498897 7.0784564 0.9444036 6.764196 -5.3929024 -5.1393023 -0.39988047 -4.05721 1.2702404 6.425571 4.3911033 5.8403997 -4.628722 13.090118 -1.3324044 8.032486 -3.3591323 -6.1887326 -0.062106386 -1.4594628 -10.00074 0.012544043 -2.5921624 3.1023302 -1.3439987 5.831422 5.632488 3.4481149 4.9041166 6.500642 4.067323 -5.478646 1.040155 -1.3784888 1.5315353 -2.788826 -1.0168403 -9.699801 1.2155584 10.552334 3.5155396 0.34768957 -0.3433007 -0.33225256 3.1978917 -1.7153251 1.0390667 -0.27532643 -3.7112808 4.91609 -1.9201992 -1.453592 -1.1007359 4.075946 1.0813507 1.5484827 -5.83905 -3.7677083 -0.07801187 6.028977 2.3478258 -0.894714 1.2688487 3.7992744 8.996736 -4.819957 1.4708176 6.429438 5.0470243 0.40959886 0.936811 -1.3648187 1.1295936 -1.354846 3.1638975 5.904963 4.2510304 3.2791018 -5.1713066 -1.7428076 -7.797352 4.7018175 0.2689824 1.3887907 3.342662 7.523558 -3.434339 5.732037 -6.916821 -1.5517772 0.35342285 -1.5130578 0.40444702 3.73343 3.863805 8.938721 8.704105 3.6099477 -6.947061 -1.1535237 2.5033004 -11.077214 5.6563015 8.657823 0.61170745 4.1226807 9.516425 -5.9294086 -3.3302019 2.7124608 5.9495044 -2.0374548 4.081161 2.7963047 13.716789 -0.8807607 -6.001558 1.3841257 0.7040211 5.445652 10.161702 -14.029582 -5.9656835 9.438491 -7.060458 1.8796918 3.389526 -1.131785 -6.6861167 2.4406807 -4.517376 3.7754717 6.9014535 9.433986 13.20726 -0.3360354 -10.288647 2.0128002 -4.856421 -6.3110003 5.6840644 -0.28831053 6.8200893 8.504354 -4.2617397 6.1334963 3.383284 6.2181478 0.08145202 0.8668676 -2.0123284 -0.7388171 12.690877 4.799174 -10.99625 -10.87614 2.4195127 -0.5143379 -5.3555927 2.0085423 7.270045 4.895927 -3.3285284 0.49437106 4.3684235 8.424818 4.477804 10.658371 -2.1319952 -1.1786515 -2.0209591 1.706917 1.9798589 6.866033 5.280973 0.28777716 -8.222282 -0.57268745 2.9908059 4.5201597 0.22703354 -7.8416348 1.778409 0.84534216 0.8623328 1.1332256 -2.7166393 0.56651676 4.426038 -8.832127 3.1652138 -2.3707767 -8.304372 -2.5073543 8.761714 -2.902315 -3.138318 5.925118 -5.9425526 5.4544697 -15.874601 1.8776796 -3.8892548 2.4591358 -6.571481 6.7932177 -0.3145251 1.4819288 -6.3866906 -3.8942728 -0.14395265 1.1621416 10.041797 0.9821338 -4.1446323 1.1992241 -0.83072186 -2.9973748 1.290585 -1.2637321 2.6674871 0.73219246 2.7087083 -2.2988033 -4.4065046 5.2507825 6.767536 -1.296669 -2.7680202 2.0541904 0.534455 -2.3817346 6.465047 -6.903071 -6.152357 -4.800665 1.0811015 -6.7575965 -0.16313453 -3.2137563 3.1900082 -0.16246128 1.3399522 -6.999018 6.136969 -3.8585062 -5.907905 -1.9366869 3.442063 3.8463972 0.32977074 9.524237 -4.901292 -4.18988 3.796349 -4.453416 -6.025892 -0.5167194 -0.7100607 -3.73816 6.793691 2.1224644 1.2292584 0.1561478 6.454752 4.31118 8.896286 0.4617535 5.2549467 0.12511794 2.1536808 -6.900359 5.6928706 -1.171427 6.313138 5.593757

L-homocysteinyl-N(6)-acetyl-L-lysine is a dipeptide in which the carboxy group of L-homocysteine forms an amide bond with the alpha-nitrogen of N(epsilon)-acetylated L-lysine.

-1.1012862 2.6095316 0.0038400441 -6.477451 0.77536535 -7.4027653 1.2361029 4.3423705 -3.0054274 2.4407878 3.323756 -6.700836 0.5854011 -4.0747986 -1.7844387 -4.132655 -1.5871181 -0.8579122 -6.8230596 3.9917326 -6.6291428 -5.9399652 -4.4103827 -8.410981 -2.4689837 4.332523 4.1174283 3.1333947 -3.4462707 -6.1942434 -0.35607222 -2.8676794 1.2067014 6.1053195 3.4223201 4.768463 -1.9114181 6.8720465 0.1177327 8.068501 -2.1162877 -1.5936942 -2.2558918 -0.503009 -8.122254 0.60878164 -1.5017279 3.3794575 -3.1162255 5.8467093 4.1771955 2.0245562 0.91258144 4.1911726 5.6590357 -1.8431028 2.849204 1.6775459 0.54006803 -2.5355465 -0.38723007 -3.8568144 6.5731416 5.2777987 -4.0696774 3.9278038 3.1559463 1.3891562 0.12449773 0.9448367 1.2570659 3.4794347 -7.119636 1.1913524 -3.393326 -0.5481429 -3.875059 -0.21780698 0.70673954 3.6756268 -7.761721 -4.1314483 -2.5705807 5.113386 4.8230023 -3.525804 0.7556594 4.219035 4.8945346 0.35911167 -0.87935734 2.5089524 -0.2927148 4.497692 -0.83580613 0.17153071 1.4779882 -2.141988 -1.3109152 2.9066055 3.9764965 3.880921 -3.2692156 -2.6929994 -2.1732533 -1.6666943 -1.6573452 1.2362573 0.118878834 6.356548 -4.2631717 -1.411524 -6.205265 0.86739033 1.4773463 -2.8570068 2.0826638 4.1598167 2.309796 6.5901194 3.914646 0.6942455 -4.985082 -0.78756213 1.7988498 -6.664113 8.03891 7.6849084 -1.1684582 3.1986873 8.533674 0.016147971 -5.5710793 6.2646065 5.867494 -2.0996428 -1.6034646 -0.13350484 12.927242 -0.12233734 -2.4501271 -1.2200515 2.6742318 6.2471175 8.5729475 -10.212197 -2.953942 6.4082932 -6.2366977 1.303621 1.672281 -0.18731417 -4.045764 3.6042643 -1.2488941 0.6885572 7.6783156 4.6745267 7.580746 -1.9397975 -7.8087773 -0.29919764 -3.673194 -5.3815317 3.3406513 -4.87693 7.9135942 4.5231404 -4.6570053 1.346823 -0.42070425 4.784145 1.4438239 0.5937655 -0.8838023 -2.773297 12.472129 8.184157 -9.076829 -10.904339 4.6596684 -2.3864186 -4.1183724 2.896911 6.0593357 3.9069877 -1.9580989 -0.3270738 4.2243567 4.250259 6.1391706 7.07998 0.8356771 -3.204301 -2.8640194 2.0614564 2.6918755 3.4315324 2.459003 -1.168071 -5.998919 -2.7189536 3.1127348 4.8125515 -0.9177199 -3.752499 3.6718783 2.139307 2.7001412 3.3589966 0.27712548 0.6493877 0.8892768 -2.7589703 2.8902829 2.795989 -6.2175927 -0.3282858 5.0207553 -0.08813441 -0.43228847 5.561894 -4.769415 3.9825628 -9.993946 0.46556565 -4.874998 3.5277915 -5.3084307 5.29594 -1.3007078 2.1443295 -7.4382544 -3.7320664 2.4446683 1.8368627 4.838327 -0.44422096 -2.0749047 0.20121622 3.6877034 0.71860504 0.20382619 -1.7747959 1.9466946 -2.4294813 -0.35821167 -2.6845372 -4.1450505 2.9774237 6.9901524 2.828873 0.121212296 4.41891 -3.23001 0.29691744 6.0517554 -6.005343 1.0742275 -0.36853456 0.1294585 -6.2690706 -0.961342 -1.6777667 2.8055189 0.77877426 5.0384235 3.107821 6.6384454 -4.2646728 -3.3320112 0.15546638 4.456555 3.8084588 5.2934823 0.27064854 -2.1151595 -0.7501352 -0.5695032 -1.3105451 -4.9678135 0.124016345 -0.7653698 0.31543338 7.080825 -1.5056041 0.8757102 1.2086259 4.218369 -0.71613157 10.063813 -2.7137969 4.8387165 -2.3541882 -1.8109717 -8.102754 1.3841283 0.7996125 6.09978 3.5655644

Zorbamycin is a glycopeptide antibiotic found in Streptomyces flavoviridis. It has a role as an antimicrobial agent and a bacterial metabolite.

-0.00091038365 26.233788 -3.146121 -20.833296 -0.5164152 -36.202675 -11.156094 11.83307 -3.1435044 15.029816 13.35429 -25.784922 -3.8060606 7.114056 2.7890007 -17.22033 7.841607 -7.947766 -51.045567 21.758987 -23.993061 -26.99798 -15.948848 -25.042393 -21.506996 9.132901 10.967521 21.218746 -9.264767 -24.436161 5.5056257 -5.908226 4.693844 32.526623 28.445625 10.727286 -6.4251704 19.126308 2.3082972 13.925222 -17.733206 4.3144646 -9.001068 -6.1350727 -24.493147 -4.459935 7.6419463 4.243551 -5.995317 30.74392 20.471111 3.1143973 16.30666 10.167195 21.313478 2.6649346 7.1514683 3.4793978 -10.847531 -13.211613 4.0124254 -18.450575 17.859217 18.87567 -20.511564 5.5334663 15.686038 13.635675 -4.94243 -0.06973737 2.2892497 22.60722 -36.947906 -0.9943756 -12.245314 -5.4348364 -31.787548 13.5182495 11.67861 29.18622 -22.802198 -17.778616 -8.531389 21.980764 13.952916 -8.503981 10.96366 12.434765 27.605541 -6.91637 -16.459846 -6.447583 -6.077682 13.889569 -6.1846356 3.242287 8.924977 0.26423264 -7.473411 3.6707125 19.589273 -7.4210153 -23.130245 -10.49166 14.343691 -6.7102695 -3.510273 0.7297407 -2.3269198 20.584892 -19.47149 -8.551437 -19.86287 -5.2226925 27.269049 -16.294691 9.182359 16.242893 12.295943 27.0133 19.165335 -5.7500443 -26.021923 -3.0237277 16.700882 -38.104412 49.43688 27.83656 -11.428516 20.754236 27.55594 1.5824295 -33.09769 32.12747 41.83891 -2.553514 -3.0921206 -5.700382 42.265385 20.859375 -15.259755 -12.413477 4.128113 21.041447 41.803127 -33.71837 -15.655246 33.505817 -38.522038 4.738178 20.491716 2.2838423 -28.706207 10.92651 -5.2832756 1.4379705 35.074417 19.507572 31.339378 -26.572325 -29.911812 -1.6121036 -22.036156 -16.730137 14.089231 -21.192844 56.3282 21.238811 -16.059805 -2.8229554 -4.2803783 16.656382 21.625698 -1.5933471 0.5915404 -10.906262 32.11069 30.817446 -20.616962 -25.236485 7.5279164 -7.0298443 -17.999392 0.7225846 18.864428 -1.2876999 -6.8711615 0.0091664195 12.69426 7.7682037 37.646877 19.174149 4.6585007 -3.1717868 -7.435241 6.2215486 9.407115 1.7268233 7.1552773 -4.579224 -2.964316 -18.666916 13.849471 26.477625 -0.725631 -0.1574801 5.199232 5.289602 18.520107 18.015228 10.407753 9.471862 2.5625358 1.6953642 8.183617 23.747688 -12.8384695 8.281065 8.55077 -2.0530002 5.913663 -14.262288 -14.640596 10.76944 -33.63672 -6.805984 -7.4695563 -3.997836 -6.9329023 9.112855 -2.726858 16.579584 -12.3604765 -9.650645 5.6307993 10.873184 21.664486 -1.1565046 -5.148757 -5.308292 11.072602 -4.3150268 -6.066277 -6.190802 12.080142 -5.3871408 5.6402636 -6.264281 -10.416878 4.6920857 24.937372 13.409818 -1.3474476 17.395992 -5.1027684 16.017862 18.1901 -27.070986 2.0533385 -5.9273987 -5.6332464 -19.428938 -9.811299 2.1985226 3.0974205 0.53577435 11.318522 18.524925 24.350788 -2.5503638 -8.3149 3.1670744 10.091529 12.7581005 36.314487 -2.6101456 1.4504614 -3.7595239 -2.8027399 1.1893655 -11.458931 -9.912133 -2.956311 9.802336 26.294582 -14.451496 -3.1252768 -0.8249046 17.805573 -8.716896 26.79523 -11.323324 28.740675 -14.802709 -0.6688963 -39.44066 2.301836 8.3710985 13.947997 11.218434

Cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactoside}(1-) is a phenolate anion obtained by deprotonation of the 5- and 7-hydroxy groups of cyanidin 3-O-[6-O-(6-O-4-hydroxycinnamoyl-beta-D-glucosyl)-2-O-beta-D-xylosyl-beta-D-galactoside]. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactoside}.

-2.0745962 15.35994 1.8652085 -5.415054 1.1221092 -34.591976 -8.462644 4.852018 10.607941 7.1527653 12.813527 -17.681955 -6.965699 23.05367 14.739529 -3.3384502 11.990575 -6.6382585 -43.209496 19.473455 -12.578678 -23.512938 -10.348806 -15.664049 -11.19734 2.3910253 1.2742053 19.662436 -2.607989 -10.9147415 1.2425764 -2.8394988 9.6887245 13.922014 21.80947 5.6552844 -2.2704525 14.052424 3.1076753 -1.7056499 -16.06336 6.842981 -2.3882473 -8.364163 0.67763364 -2.7390387 11.541272 0.037365656 -0.9770516 29.722172 18.334772 -2.8709705 12.018861 6.6902723 13.794373 2.5526745 -13.356546 4.489837 -7.353748 -0.7088663 -0.60080034 -10.665481 -4.6197023 7.5877347 -6.717658 0.0063611567 6.200885 6.8189516 -1.8326521 -5.488221 6.644128 3.3133545 -11.003243 7.5049314 -3.0892055 -12.285175 -29.358776 28.956526 11.464853 14.500767 -7.6562734 -15.777668 -3.4765396 2.5758297 5.670033 -4.3258677 7.047194 -0.28755158 22.050722 -11.722848 -2.8930166 -12.731996 -1.0404888 1.6840951 -0.14048097 -5.4167213 12.453879 0.7356851 -8.633568 -2.9113965 9.325916 -10.836049 -24.138657 -4.692688 18.02433 7.409337 -0.38122475 -6.443544 6.243229 3.6284432 -12.814518 2.8066022 -0.45217907 -4.500838 29.053123 -14.7831545 -3.900481 4.521353 16.988546 17.751074 17.553373 0.9561786 -19.513254 -10.126823 18.520348 -33.0403 22.478148 19.190308 -19.145834 10.272648 2.2921093 3.992288 -24.059101 14.446228 37.60556 15.270276 4.462825 -12.103776 19.250614 25.569416 -10.586501 -0.9212619 1.1229997 10.122384 38.14688 -18.87629 -11.351427 18.628357 -20.55687 2.7437246 23.476162 -1.199549 -28.3411 6.5481052 -5.518264 11.37591 26.1263 11.289196 20.080305 -16.74204 -22.40693 1.9633005 -10.268033 -4.6079216 20.245203 -6.4905086 45.22297 15.101659 -13.80007 -7.163465 9.212547 15.581545 17.638939 -6.250425 0.19839841 -0.19875282 20.626179 11.513089 -9.611991 4.527991 -4.5058355 -1.6558434 -26.21538 -5.4655585 6.0595093 -5.5325546 -4.6390767 -5.4024625 0.059393227 -1.4142886 15.646821 4.5019274 5.0614676 8.181059 -7.9019613 7.459522 10.080413 -1.4127398 0.042400703 -0.39969862 2.0077527 -13.483829 8.949431 18.290262 5.601494 -1.5481111 -4.2401905 -4.4086475 7.426113 10.920254 0.01854679 6.486949 -6.1830344 -4.651605 1.368514 10.827644 -2.6968598 4.265309 4.070055 -12.530886 1.2190652 -13.597268 -11.752567 6.41193 -12.490574 -10.109616 -0.12890159 -1.6536939 8.502912 -4.8554554 6.9248433 16.890388 9.409204 -1.6050675 -9.678335 -0.87444365 9.165782 0.8207324 -13.8641405 -10.904965 -3.6518111 -12.617467 -8.510764 -0.25818658 12.681635 -0.60022795 5.8041353 -7.7217145 -7.3429103 0.52645946 5.7754426 13.357699 -1.5537093 7.1810684 0.8239595 9.113758 4.9661717 -23.819277 -6.3449464 -6.196097 -8.326608 -13.320814 -5.778051 4.886754 -9.483345 -4.722847 6.929174 5.377818 9.646715 5.808291 5.4885178 -2.7969856 1.1284099 15.781932 29.584826 13.501437 6.009134 0.31363156 10.484892 6.154808 -10.686049 -14.691399 -5.279806 10.989197 17.235168 -15.708712 -1.0140922 -8.137024 21.82468 7.6574206 3.7844968 -4.1776376 28.469507 -4.413113 9.978164 -20.974918 1.3545811 -8.287918 11.128538 10.630136

Rel-(+)-(1R,10R)-cembra-2E,4E,7E,11Z-tetraen-20,10-olide is a cembrane diterpenoid isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone and a macrocycle.

4.0403814 5.6166325 -6.0498486 -1.3480617 -3.9318867 -2.784626 -8.667625 0.6507443 0.58879954 6.846619 1.0306046 -4.1348777 1.1394774 14.644236 2.9891138 -1.8157278 5.860029 -1.6293613 -6.9285316 6.0674086 -6.5349483 -6.63475 -7.4426823 -1.1515414 -4.39736 1.8005095 -0.07543638 11.549347 -0.8447044 -4.930193 2.0363674 -2.0826576 -0.20252115 5.6852617 7.5131164 1.8900281 1.7642782 2.06681 -4.70829 -0.30815122 -1.5737092 2.9401574 9.526005 -2.7760465 -0.40016353 -6.622144 4.9599905 -4.3525524 -0.31682372 4.421076 7.5104547 -3.6132755 5.1260405 0.59998727 1.0300148 3.086442 0.43261153 -0.7816938 -1.3438312 0.16343983 4.2944827 -5.8385158 -3.4771152 5.716577 -1.9373689 -0.5099902 0.8198887 6.3485336 -0.456466 -0.95982814 -0.627714 3.997801 -3.8174572 -4.556068 2.487557 -3.588966 -2.3271015 8.441419 6.126344 7.5282907 -0.64675 -0.34336713 4.2790484 5.445574 2.1021235 -5.181663 3.4943104 -5.083592 11.348028 -6.6983957 -0.72035116 -1.2419567 -0.73280454 0.30855626 -2.5604806 4.80333 -1.6656698 2.927919 -5.1019807 -1.1874368 -1.7492397 -9.387792 -6.577766 0.22203137 6.098757 0.72339034 -2.050541 -5.2164836 -2.7484398 1.7996062 -3.249371 -1.8088676 -1.9360095 -1.1654617 5.518627 -2.160857 2.3740423 -0.63626194 4.8250384 5.0421257 2.6856966 0.41026473 -2.5961106 -1.2780222 6.5698214 -9.665811 9.038813 2.6640806 -1.8567263 6.1556935 7.861503 3.022378 -8.814808 0.53616047 8.601228 2.8754804 2.4791098 4.1279564 3.4573805 7.382624 -2.8974407 -1.4576952 -3.2534227 3.4639177 2.6158595 -4.958432 -2.3265903 1.8096707 -5.0949836 0.13868833 -0.30759326 -5.965467 -10.766433 3.5495985 0.95486325 -4.6259823 4.0703397 3.1726122 0.72616076 -4.574437 -3.1678627 1.1067595 -5.0895925 -4.2549887 -1.3594525 -1.3113942 4.8944836 2.5719895 -3.632714 -3.5476959 -1.8064611 3.0958078 2.9435189 1.0034131 -1.2086462 -3.2585328 -0.7704261 5.6998324 -0.6953994 2.6017103 3.0737133 4.6267343 -3.9164999 -2.8163705 3.0342116 -2.9594135 -5.768864 4.258263 1.1805855 3.2057967 4.0498066 2.9395666 0.90283364 -2.2442164 -0.91757375 -1.3368624 2.8922997 -0.5743057 2.0915976 3.5403812 1.8986654 -6.0924335 2.016679 6.035257 1.02721 4.2816224 2.6531215 -5.3184576 3.5017147 3.4801245 1.8445513 1.5564573 -0.67063653 -1.6788589 -0.107034124 2.9122195 -0.33751976 -0.33178878 -1.3472457 -3.94899 2.5699632 -7.6373844 -3.3884044 -0.07878645 -3.4770606 -5.1171913 0.4612744 -1.1123364 -0.21168411 0.21249187 3.1181054 3.5983913 7.0803924 -5.3673954 3.5589147 0.72627246 2.117546 0.32937074 1.2567084 -5.9476957 -5.175276 -3.8774526 -3.7975657 0.86947614 -2.5476213 -2.5189433 0.8601497 1.5060303 -3.845665 -6.4754333 1.8984143 5.3793354 1.3004278 2.0942783 0.84411395 2.467054 6.0096974 -2.4360337 0.7488631 -1.234528 -4.465558 1.4147441 -6.7065964 -0.30034536 -7.8993616 -2.1095915 1.1686571 -2.3748565 0.29191068 3.8239925 -0.06484556 -1.1487324 -3.5991042 4.4853115 4.0756083 -6.936576 3.47776 3.6377697 -0.053759724 -4.1783 -9.927063 -1.7747669 -2.0692713 6.648953 4.3060703 -6.2123747 -6.998369 1.1473657 4.6635036 2.7131438 -1.6144664 0.53427905 9.572726 -2.2577004 -2.9508083 -10.079111 3.8778446 -2.4450867 -4.024512 5.9678698

1-hexadecanoyl-2-[(13Z)-docosenoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (13Z)-docosenoyl respectively. It derives from a hexadecanoic acid and an erucic acid.

7.152771 11.049617 5.0523367 -13.965967 7.3734407 -11.462091 -5.8787622 12.185064 -10.148239 8.184567 15.612086 -16.21511 4.3662376 -2.1782184 -2.3608658 -10.360676 -2.6857057 12.654586 -23.315884 -0.19889656 -10.529806 -9.160105 -0.24163753 -24.4349 -9.182539 15.986194 -0.65563035 21.041395 -13.172819 -14.251988 1.0351788 -11.434787 -3.8976014 11.487203 17.29323 13.310923 -9.446826 31.98603 -3.6415324 13.976217 -6.3018494 -17.375675 -4.0331845 -7.749616 -23.345402 1.5302097 -1.4702848 5.0344725 -1.6360588 9.84078 18.315104 5.6605763 14.623922 9.298686 13.144812 -17.194626 2.4965825 -3.6093328 -1.9593956 -8.812868 -2.6562097 -22.937433 3.5199916 26.330753 11.469276 3.2251801 0.24653246 -4.5437984 11.093615 -6.5478053 -0.6261874 -1.5508786 -11.965659 13.691264 -3.3237276 3.47256 -7.926767 13.212618 4.148803 6.2029805 -13.376241 -2.98445 0.07953645 13.795112 3.2149088 -0.42071545 9.955955 8.599985 27.030994 -12.691366 2.9592419 12.829036 14.892383 -3.9714446 -2.3794866 -0.7739819 8.4347315 -1.2574546 13.7296915 15.563209 12.65072 10.341402 -9.308016 -1.2682898 -22.841833 9.524634 4.3337007 -2.691975 9.787662 22.832655 -12.313072 9.12737 -20.67526 -3.5091739 6.104926 5.2395926 -5.216892 7.608069 13.11798 18.398178 27.329111 5.492053 -15.136658 -0.41618648 9.746691 -39.243904 20.2811 27.11631 3.1307814 18.140882 24.277426 -15.988139 -10.105648 10.054003 16.461966 -2.7594235 11.150831 6.523062 30.191772 2.0196946 -14.449396 3.1880245 0.24086243 9.579411 26.33564 -32.93877 -7.6078925 26.204323 -19.585356 2.5452716 8.345244 0.6849102 -19.320597 4.7654 -11.69754 10.215422 11.4844 24.637413 34.366795 -3.0222867 -21.886883 8.314581 -14.492156 -16.401377 18.671192 0.0053552845 12.464895 22.351528 -11.871443 17.054846 13.752901 22.006659 -2.0789087 3.808116 -5.130048 -2.0511324 33.968964 10.426335 -23.615458 -26.651192 2.9931924 4.6249914 -11.143385 -2.098699 15.601358 9.701533 -7.0365896 3.230994 9.74284 17.596918 7.866435 30.763643 -4.5005846 -2.8870888 -0.9719597 1.7385687 3.2837808 14.952851 9.090773 4.419606 -16.913582 -2.8471584 7.622881 7.2459903 7.1095715 -12.663656 1.9750898 -0.27327454 2.6410885 4.159745 -11.151129 -2.6441634 9.427885 -19.098812 -2.0071104 -0.788394 -12.268435 -1.2949667 22.871672 -6.7179117 -7.8272896 13.733547 -12.75227 9.010838 -38.215935 2.0512912 -12.323779 -0.05999706 -11.058211 13.926292 4.7467546 7.5090165 -11.427147 -12.9055395 4.4841948 1.9616903 26.586954 -1.3639991 -11.822325 0.34255856 -1.8849567 -4.3135753 8.040246 -7.7755446 7.9492297 6.6756206 4.153075 -3.60008 -6.4571157 16.7395 11.057454 0.7764543 -0.4813093 2.2369375 3.665216 -5.038387 12.648256 -16.671179 -14.169186 -10.321869 6.38973 -12.481677 -1.2542145 -11.692466 17.053999 -0.67129004 1.5523584 -13.641377 16.098549 -7.708924 -12.1213875 -6.2885385 6.9240823 4.4876995 5.145219 26.0542 -8.006013 -12.201645 15.458717 -9.402525 -8.063765 -3.6204376 -9.790957 -4.2353935 18.267653 8.913151 6.3810186 -5.751998 12.421582 10.095705 19.537899 7.1938457 13.456807 -3.123799 11.790637 -15.533968 6.6230116 3.4776447 9.068077 12.501324

(3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA(4-) is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA.

11.218929 25.950357 7.895741 -12.990087 5.940947 -27.889856 -9.241765 17.300905 -3.7259016 19.51627 27.226639 -19.516687 1.5449557 7.916197 6.8751307 -13.353853 8.166757 5.1645575 -40.019257 13.150269 -22.445034 -19.332752 -16.687372 -25.030617 -21.016504 12.591774 5.9646816 26.956497 -12.781296 -19.858692 -0.5430783 -7.7887864 -2.2046666 18.85407 30.428093 15.023925 2.899286 27.770906 -1.729043 10.464196 -11.85781 -10.172911 -5.8708434 -9.091768 -24.882605 4.0320883 7.5721197 1.6130292 -6.3475842 11.952241 29.597881 4.7796597 20.424927 15.004602 20.764513 -11.939989 2.6268861 -0.8817489 -8.478165 -15.975716 6.259585 -21.656982 8.837076 24.476084 1.548418 0.3784698 9.371797 0.28709102 9.023193 -6.870163 3.9268496 4.7956147 -22.87761 9.907171 -3.5289934 6.363118 -20.010956 15.084544 10.27596 8.0301895 -13.3949375 -9.769082 1.5693539 17.123638 4.76536 -4.1737065 12.660764 8.628745 26.236311 -15.701485 -1.9283309 2.677397 13.508634 -0.47358534 -9.5358305 -0.16226694 13.537369 -1.0281545 7.976295 8.203987 13.990014 10.858415 -15.497107 -3.100984 -10.223658 2.3311188 -0.02951058 0.011366457 12.145448 28.487629 -23.191082 -3.0431602 -22.244993 -6.4253335 14.657145 1.892812 -10.03017 7.211616 20.564945 21.127192 32.428993 -1.6820678 -22.171099 0.04403188 19.296371 -39.818905 35.92504 28.789211 -7.012797 29.466774 22.890476 -7.890997 -20.87837 20.423435 31.12672 -3.448692 10.992143 -0.08634567 36.479424 17.35177 -4.624129 -6.4010043 6.4764423 20.478163 34.730545 -36.05211 -7.2205906 34.993027 -28.960775 1.8840811 13.934211 -0.3160615 -31.146074 3.88452 -8.127477 6.8075476 18.066164 28.293262 34.952347 -12.58434 -22.584993 8.029586 -21.331207 -16.094017 18.38768 -10.397103 28.39051 20.576298 -21.036343 5.093919 7.383585 19.574244 10.058718 -4.2424865 0.9055576 -4.5598235 34.20878 12.491288 -6.962277 -13.099868 1.8719453 2.2171323 -11.033196 -3.336595 18.462988 3.1327636 -6.466105 -4.1768913 9.181223 7.1281 15.423351 23.917273 1.5763432 -4.13489 -5.0987043 9.70965 7.529046 0.8245852 2.6692986 0.9282469 -9.92569 -9.299158 13.247347 16.729624 6.9527135 -1.8337551 3.2613018 -7.3193755 15.866967 11.105845 -1.3634601 4.9268103 6.8339806 -5.551773 1.2046843 6.8007298 -3.8032799 0.9481137 19.003923 -5.4121313 -6.468301 1.3575499 -13.548167 10.483059 -32.974144 -5.8350515 -11.761299 -1.9509536 -3.9854593 4.1406817 2.8105083 14.872926 -6.64084 -11.874598 5.2294755 1.3531919 28.40063 -7.3075175 -9.184858 -9.640857 5.2774196 -1.7961311 1.3642995 -9.899587 14.227299 4.5842814 0.9595045 -6.1429076 -7.694262 11.138471 21.9898 9.05733 5.1295495 2.5983472 0.8021055 2.699084 14.232179 -22.425917 -13.155987 -8.694557 3.5703423 -12.592261 -5.524337 -7.7775173 10.391737 -1.7027929 11.183132 -0.9465009 18.538288 -8.642721 -4.66644 3.6114063 12.636615 1.3601916 20.769506 17.322594 -1.8337792 -12.6371155 8.908882 -1.5976846 -4.2920284 -1.9264293 -12.742803 2.181947 21.276484 -0.63288116 1.0544049 -12.040015 13.800636 2.1139843 20.785667 2.8286734 19.549864 -7.9898286 8.224056 -19.478222 -0.26387325 10.217977 6.484433 9.796622

Protodeoxyviolaceinate is a monocarboxylic acid anion that is the conjugate base of protodeoxyviolaceinic 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 protodeoxyviolaceinic acid.

-3.939338 7.100305 -2.61259 -0.43086076 2.1759713 -9.294395 -6.7041144 3.4262471 -3.3490734 -0.36924845 2.9021087 -3.7935765 3.29385 8.708989 5.535004 -2.2271264 3.5035193 4.487614 -9.225246 6.5974817 -5.708066 -2.3477108 0.6566421 -7.467449 -0.18566933 -2.287768 -1.771772 6.9027886 -3.5248709 -5.23282 -5.283323 -1.7879481 4.5885353 1.8590307 1.4057877 6.3619223 2.6217897 3.467576 -0.32974744 1.9696088 0.16483787 1.8834705 1.2890093 -5.444947 -0.30984947 -3.095554 9.119068 -2.9366517 0.25633988 2.1138732 7.761364 -0.6374206 4.69565 5.241923 -3.65446 -4.470655 -4.3125105 -8.546522 -6.917784 0.4244379 -4.132082 2.4155228 -1.941065 0.62438875 -3.9901967 4.489365 -4.55383 1.5927404 -2.4441438 2.60758 1.0294931 5.482359 -2.1542363 -3.2642202 -3.17139 -1.5765692 -7.1617174 6.003908 7.6861653 12.823936 4.339655 -2.8931437 2.264239 2.8630707 -4.779485 0.023643836 3.958387 -3.563499 5.3379965 -1.8984549 -3.1127408 -4.713258 -2.766815 1.5871508 0.55926454 2.0039222 -2.128918 -0.96024615 -10.128288 -0.8633589 -5.03329 -5.3733687 -7.266506 -4.4066772 7.202035 -1.0224075 3.3250515 -7.5991297 -0.14292377 2.2963393 0.40776414 -8.3133745 -5.7807274 -1.7837222 10.461262 -6.682164 7.4726963 0.4178374 3.0526426 8.840499 4.2254157 -2.78649 -9.068536 -1.0216767 12.045665 -7.666014 7.088714 5.7101517 2.548803 3.072199 9.452963 -1.7428392 -11.387542 2.6614509 11.045915 5.5658607 -3.2446187 -11.411511 2.2156954 11.718788 -4.9450035 -1.8235353 0.014142316 7.615224 13.040738 -5.98029 -0.809924 0.3427937 -7.8516703 4.226796 10.799425 -2.6947408 -19.26313 0.8065551 -0.1915331 -2.8793042 6.8044486 -2.3615286 0.49295986 -11.882503 0.03916113 2.795272 -5.087443 -4.7368627 6.8507004 -8.067569 9.570226 3.1772797 -2.6723504 -3.8769295 -4.720658 -3.31135 7.6677976 -3.3751266 6.205324 -4.993868 2.0889468 0.494404 -2.4527535 -0.16597387 12.821613 -2.3207679 -4.5445256 -2.8940513 6.927979 -4.9548116 -11.603899 6.6925764 -2.6475263 -0.9200246 13.29094 -1.6254983 -0.7554966 -2.3680828 -10.161949 -1.5225469 7.330887 -2.6800356 -3.205179 -3.4415634 3.013103 -14.626077 4.677752 1.9503648 -0.70744276 3.827864 2.4627886 -2.910117 8.892039 4.506501 -1.8712454 12.786703 2.206772 1.1620636 11.563436 0.6016651 -3.1352818 3.251513 -3.304779 -3.8767285 2.7967136 -10.54817 -6.3577685 -5.889063 -11.059175 -0.0069144517 7.6880093 -6.0726824 4.246211 -6.2141795 0.077354565 9.554389 4.5040245 -2.4907904 -2.5717626 -1.851096 -1.0145859 -0.2930321 3.4480731 -0.1561213 3.536317 -9.526885 -7.165307 -0.81505334 0.13066846 -6.429181 5.1482196 2.5046005 -4.0312996 4.8472652 4.506144 7.1877356 3.5375519 -1.8046163 -6.979669 0.6855579 5.6266513 -9.401757 3.6486425 -8.432727 -0.65474063 -3.562706 -9.947865 3.3431375 -10.827458 -0.54622835 -1.3723831 1.977243 1.365648 3.4250169 3.1722054 -0.5401962 1.8705792 14.780896 12.260247 -5.7883267 7.949954 5.8412366 -1.3099837 -4.29749 -7.627169 -10.676924 -7.715379 8.583012 3.9687407 -6.9322324 4.5938373 -0.17951864 6.9021306 -3.1394298 3.2025597 2.9889715 8.431349 -4.2239113 2.784463 -2.7194657 1.2718297 0.5431749 2.61559 5.089319

6-chloropyridine-2,3,5-triol is a hydroxypyridine that is pyridine substituted by hydroxy groups at positions 2,3 and 5 and a chloro group at position 6. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a bacterial xenobiotic metabolite. It is a chloropyridine and a hydroxypyridine.

-1.5698341 1.9961735 -1.835841 -0.8014769 0.4098758 -2.9299521 -1.4066519 1.1768148 1.3970829 -1.4892958 2.7772117 -3.1617236 0.9072079 5.535039 2.1934485 1.2352718 2.0294943 0.68620706 -6.921195 2.4070103 -2.3572397 -3.6202471 0.90960014 -2.702595 0.42496628 -0.8477717 -0.071484186 3.5287051 -0.45618042 -1.0355976 -0.88491744 -1.4947674 3.3835835 3.494037 1.3471318 3.0104136 0.44606614 0.78993547 0.2004112 -1.4279342 -0.10716542 -0.8423189 -0.26153702 -3.9450595 -0.21080306 -0.6313343 2.947317 -1.2637267 1.214758 2.8848727 2.3971877 -0.12474138 1.6217885 2.2504957 -0.39865735 0.79043233 -2.9758563 -1.8233651 -2.1426897 -0.42851388 -1.8915513 0.42500764 0.43005076 1.3010052 -1.2315341 -0.23204164 0.63099396 3.036073 -1.3406544 1.9447341 2.258609 0.6438888 -0.46891627 -1.0231018 -1.3839136 -2.368205 -1.8503911 4.1961007 4.550903 3.7162867 0.55325544 -3.0410852 0.5503269 0.29504186 -0.39364323 -0.915263 0.14085536 0.2575881 4.0508504 -1.7956898 -0.76468754 -1.9307101 0.36757237 1.099442 -0.051477194 2.2223136 -0.17943054 0.51259696 -2.9862912 0.24892439 0.98693895 -2.6834307 -4.7613664 -1.1541479 3.3366027 -0.23739868 0.13929102 -0.4830838 0.21301328 -0.5022429 -1.9674218 -2.2978766 -0.8414556 -1.0249051 3.0841868 -1.6832532 1.1882471 -0.98860365 0.42542922 3.1988282 2.0278604 -0.8299015 -4.5154676 -2.1578484 3.0447657 -1.794957 2.8758566 1.0043185 -1.0410458 1.6297442 1.3543012 -0.6256943 -4.9360957 0.66538817 5.9994097 2.7788343 0.64512324 -1.1261117 3.2814639 4.0999484 -0.27788815 -1.7779114 -0.38650107 2.296134 4.226001 -2.4742322 -1.3261498 1.7715737 -2.9534822 -0.4241256 2.927929 0.008759331 -8.067895 0.6043991 -0.82488966 0.56730086 4.945301 -0.24916285 -1.7442106 -3.4850407 -0.65801376 0.5434084 -2.7524478 -1.4962434 2.8767657 -3.1175213 6.4202704 2.311857 -1.3638184 -2.2093148 -1.2607318 0.37261805 3.3802717 -2.5585673 1.585808 -1.2841555 1.9514318 -0.40521488 -0.66392815 2.655366 1.1963663 -1.311421 -3.4641254 -1.5432854 2.7801626 -2.4771454 -2.87074 1.9644383 -0.15768574 -0.4473601 3.9685404 1.4976553 0.41554922 -0.64130694 -3.8742864 0.55989635 2.334932 -2.6949098 -1.7910881 -1.503816 1.1893935 -4.492269 2.5492177 1.6887391 -0.24562293 0.544276 -0.27661642 -1.6949637 2.3909287 0.50475097 -0.2779081 3.6987457 0.90838087 0.6018361 3.0867524 -0.3182828 -0.62593156 1.4308686 -1.3416796 -1.1525621 1.0853639 -4.669018 -2.1608155 -0.5576171 -2.886679 -2.0297558 2.3281698 -3.6454153 1.0508227 -3.5071888 1.6513346 2.935797 1.1371467 -0.0024365336 -1.9153707 -0.2754335 -0.01644589 0.73209584 0.21120399 -0.31691456 0.8759047 -3.8390665 -2.2941432 0.45141768 0.6082743 -0.95668256 1.996355 -0.030194081 -0.4201759 0.8463323 1.710598 2.41962 0.5446893 1.1543405 -2.0002427 -0.5803093 1.1003478 -3.2072332 0.6816301 -1.533017 0.12104951 -2.4329557 -2.9695547 1.9929304 -3.7517111 0.097460434 0.39135656 0.44540477 0.6578122 1.508838 2.3015935 -0.9784438 -0.38028756 4.3821516 2.88299 -1.2141916 2.1529732 2.2885258 0.62042284 -1.1352556 -4.290235 -2.8052747 -2.126121 2.0270998 2.5383914 -1.9170849 0.502458 -0.18319312 2.9947183 0.0010078317 -0.28148556 0.40570867 2.8110716 -1.5398707 1.1876364 -1.1316348 1.4133421 -0.6068129 1.0507678 0.8015878

2,4,5-trinitrobenzenesulfonic acid is an arenesulfonic acid that is benzene with a sulfo group at position 1 and three nitro substituents in the 2-, 4- and 5-positions. It has a role as a hapten. It is an arenesulfonic acid and a C-nitro compound.

2.1560352 8.960867 0.17762128 -2.8684835 1.5245776 -12.187009 -6.407638 4.7281466 1.2786998 3.6627402 11.584347 -7.9863753 -0.9327888 3.4835763 3.9814677 -2.084488 -2.923738 -0.53479064 -7.9991865 4.9901876 -9.108171 -7.9357204 -0.4439299 -4.837516 -4.8967137 -0.7112333 -0.8453507 3.671699 -4.3112235 -3.6312854 -5.4101877 -3.1768665 1.9546177 4.175101 -0.16711733 7.493617 -1.5428017 7.5637083 0.85154593 3.0132945 -3.9010522 -4.348737 0.12693281 0.52636427 -0.7263383 3.5953615 8.805918 -4.6983495 -5.4440026 1.8876451 7.756979 -0.48842993 4.292998 6.379946 1.8088979 -0.09159502 -0.9739935 0.19190985 -7.1899295 -0.117914 4.211653 0.41522008 0.2047568 -2.8289335 -0.093440115 3.2648718 5.209948 4.957064 0.3463001 1.2246257 3.1677122 -5.959004 2.2515583 2.1836457 -3.202773 -6.8056307 -2.1314132 5.2227373 13.216935 1.3471718 0.8471106 -9.257783 -3.6312335 0.68810034 2.7850852 -5.060357 -3.9946074 3.1750462 3.6889265 3.2031074 -0.3531751 -1.3177648 -2.6395388 1.841632 -2.3862739 2.7796054 8.182553 -5.7980976 -3.3557835 2.5849612 -3.6472151 1.7048395 -4.426827 -0.11956455 -4.0473976 -1.6126727 -0.3489945 -6.1839414 7.1210165 -0.2625273 -12.87541 -0.11572239 0.9967786 -0.104482695 2.1294923 -1.3983215 -6.208587 -0.78064775 0.6400156 7.710768 7.4782505 -1.1157333 -7.2748346 -12.28683 8.253834 -1.9181787 6.779585 3.7684832 -2.5409267 2.2418547 -2.824857 -7.5325613 -4.958949 3.9064987 0.92696524 3.9209597 4.650846 -11.171229 6.276012 2.8211102 2.1756563 -2.0293746 -1.719759 3.8725102 10.715155 -0.87371695 -1.6361166 10.233719 -0.9778134 -1.2098305 5.8099203 -4.5529 -3.2132335 -5.9564877 1.1323829 2.164061 5.360148 0.035770334 -1.400952 1.9829292 -3.3338668 0.94669795 -7.500587 2.3494613 3.185225 -3.9619846 6.767669 4.3573203 -8.798489 -7.63957 6.0934005 3.5136962 6.4454393 -6.7425838 5.996268 0.0791221 12.973131 6.257357 -3.7429814 2.6440747 1.1018751 2.235136 -6.609153 -2.4941704 -0.35907513 3.7567353 -6.0447755 5.429769 1.61418 -0.58968985 6.3968883 6.5088296 -0.4648603 -1.2376192 -11.259071 -2.4303112 3.9141688 -1.615704 -3.40757 -2.6833134 -6.5341334 -8.768557 6.9736834 4.901546 0.34237617 0.015350826 1.731516 -1.450926 4.6895785 8.354305 -5.799795 6.442937 -1.8897952 5.7988214 3.0092294 -3.656555 -0.10630348 -0.78644687 -3.6765015 -1.6157732 0.18748128 -3.5555594 -5.633712 -3.055904 -0.45315424 -5.2031116 14.09293 -6.4384565 4.8921165 -6.8229804 0.88665825 10.994401 2.5519476 1.3447396 1.6907665 1.2997181 -4.2782526 3.2661839 2.3271558 1.7539513 3.9608088 -6.7913065 -4.990373 2.4918828 1.4404243 -1.046226 9.79489 0.13316834 -5.885995 3.5453875 -1.0852056 9.362242 8.992527 -3.5319152 -10.029909 -5.2076983 5.6436157 -6.4254656 2.3841827 -8.962933 4.5565715 -4.36857 2.514573 4.2983475 -4.8524003 -2.8491611 -0.10080996 4.2203918 4.038727 5.4173574 3.7949352 1.0290023 6.6506352 11.90414 13.0734 -3.9207685 7.9027104 -0.45885634 4.613377 -2.6725447 -9.039575 -4.5792327 -5.488062 4.228845 8.69895 -4.633152 3.647694 -1.1353755 3.5417538 -0.51992154 10.660423 1.6514854 4.391291 -5.886203 7.1076264 -0.29202703 -0.99196434 -0.5414415 5.730091 2.0927582

5-deoxyglyasperin F is a hydroxyisoflavanone that is 2,3-dihydro-2'H,4H-3,8'-bichromen-4-one substituted by hydroxy groups at positions 5' and 7 and geminal methyl groups at position 2'. Isolated from the roots of Erythrina lysistemon, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a polyphenol and a hydroxyisoflavanone.

-1.0953313 2.6622016 -4.076776 -1.5522715 -0.87527925 -7.2820344 -6.2486544 2.7010922 -0.7203381 3.906302 7.0922046 -8.365494 0.24621727 11.707258 7.4052587 -1.1967827 7.0434594 1.5699092 -11.861114 3.1450233 -3.1261702 -8.330135 -2.2400935 -3.5078032 1.0499908 0.48021927 -1.9183409 10.776418 -0.3521191 -4.542789 1.5096936 -3.4166865 4.320752 5.44106 2.5278087 2.5934758 0.54423976 2.7151406 -0.87574995 -4.4109154 -2.7997077 3.0310922 4.756343 -8.734829 1.4539998 -5.248694 7.0497084 -3.9380674 0.59483343 6.410503 6.740284 -2.7693422 5.9997234 4.528488 -1.9908962 4.7679076 -7.4971647 -3.0901968 -3.5218093 -1.0803808 1.4648079 -2.7602124 -4.459051 3.1321874 -1.2327683 -3.2563157 3.759799 4.353307 -1.55972 3.2213106 -0.4486121 -0.7649577 -1.8621237 0.56006706 0.9352634 -5.46007 -5.4935775 10.262805 8.795675 6.4450126 2.4965637 -3.6290982 0.22770101 2.0476933 0.7042945 -3.7277677 1.3545455 -5.845541 9.888315 -4.2005796 0.7446582 -5.80409 -1.1475885 -2.2817411 0.22010446 3.1556144 0.711698 2.3745604 -6.4542394 -2.703854 -1.0187292 -9.900877 -8.506862 -2.2280135 8.403807 3.8847053 -0.8103919 -6.2086864 1.6151248 1.4970365 -5.133147 -2.0461926 -2.3562143 -2.250167 9.3611765 -4.183752 2.4494977 -2.3058827 4.0116744 7.82415 3.2791407 0.3813336 -4.2434025 -1.0854172 10.296815 -9.663376 6.297758 5.922632 -3.7195373 4.666669 2.3082197 1.2966821 -8.650696 0.065279946 10.828547 7.3468056 -0.22542056 -1.7817545 2.8378432 8.335759 -2.7580097 -1.7298017 -0.9993275 5.0454197 7.961844 -6.4927382 -2.8018374 -0.10398927 -7.8807197 -0.7300285 5.7352653 -5.1072044 -14.432498 2.596568 -2.5336807 0.17762601 6.162362 0.4214904 -0.24735655 -7.798275 -2.3583841 0.5080194 -1.6699301 -4.36951 5.284389 -1.352137 11.577764 5.6769614 -6.1616774 -7.565187 -0.49473798 4.340602 6.1308784 -2.081701 0.46215206 -3.6505363 2.3273134 1.581456 -4.4801416 4.7853284 3.6424189 -0.113624796 -10.261428 -4.6600213 4.2152023 -1.25658 -8.692458 4.024297 -0.01991482 2.197144 5.6597314 -1.6043956 -0.1735792 0.1905697 -4.6312966 -2.1156201 7.2433014 -2.4424117 -0.55094624 0.1772442 2.370972 -8.780888 2.1387882 5.1487546 0.3899652 0.4156837 0.70515 -3.950828 5.148915 1.7693579 -2.1308074 7.5486054 0.9037507 -3.8282204 5.157246 1.4001155 -0.73760074 2.9177623 -2.1398625 -3.217977 5.210695 -11.163825 -6.4799094 -2.835753 -5.115345 -2.9796524 6.3998804 -2.6619148 3.2680707 -3.4482532 5.64383 9.260352 4.788905 -3.2086692 -2.2542007 0.9461496 -2.1753452 0.9381731 -1.5995579 -6.894447 -1.0384096 -6.1206217 -7.31463 2.0188863 -1.4417129 -3.809127 3.9239833 1.0040123 -5.185544 -1.1247987 2.6341467 8.2597685 2.4181678 1.525625 -3.2930348 0.7300815 4.9682035 -5.328811 0.16646942 -6.7744384 -2.3287663 -4.998028 -6.2382402 4.0012503 -9.358063 -2.2317688 -0.81122404 0.69394493 1.4780912 4.3134284 4.155697 -4.4590054 -1.1024698 11.226903 10.406892 -4.3947306 4.6394434 8.300279 0.018969066 -2.005344 -11.863041 -6.957325 -4.878454 9.219175 5.2712617 -5.3322983 -1.0794822 0.412936 9.077036 2.8130653 1.2996655 1.4169179 9.668037 -1.2695445 0.8647617 -6.603276 5.053823 -3.0703247 1.8689172 6.0769134

7,12-dioxolithocholic acid is a bile acid that is lithocholic acid carrying two additional oxo substituents at positions 7 and 12. It has a role as a bacterial metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a 3alpha-hydroxy steroid. It derives from a lithocholic acid. It is a conjugate acid of a 7,12-dioxolithocholate.

5.3517675 7.0325694 -3.763815 -2.5662918 -5.1317945 -7.4751835 -3.9484541 0.7049617 2.6639996 8.10398 4.943302 -7.125126 -2.185907 10.315208 0.12131075 -0.17449099 11.469102 -2.1491532 -11.400309 6.6314087 -7.255823 -10.152028 -7.981344 -2.3755033 -8.36628 2.0103168 2.3289814 15.42519 -1.8728564 -7.070116 0.2491414 0.89964145 -0.41970116 8.572358 11.196811 0.9491817 -2.314609 5.3680058 -6.873129 1.6332319 -5.350542 1.9829776 9.964904 -1.5390096 -4.816974 -3.2809906 3.0365102 -0.68722904 -1.9299481 5.8879447 6.3230824 -3.3462503 6.219123 0.4137851 2.6549435 6.3970084 0.54592973 4.423712 -1.3066489 -1.419766 5.9101095 -6.8785486 -2.9358938 11.16573 -4.5843835 -2.8479538 4.170146 7.2825894 2.5603037 -4.3138885 -3.954929 4.504533 -6.559872 -0.52152914 4.346202 -6.1761703 -4.540341 9.533577 4.8608027 5.7044835 -3.7496507 -3.1916733 -1.2177749 8.693284 2.182397 -7.0606365 3.5144634 -3.4956307 12.352236 -7.3999424 3.764233 -0.6781891 -2.91607 2.4413786 -4.5590663 5.2168384 -0.99091095 1.2739546 -4.5071087 -2.7656608 0.7895906 -8.505598 -10.211422 -0.45133814 7.292597 4.792838 -8.215956 -6.4363093 -6.124748 8.871896 -9.721756 1.3298709 4.0967917 -1.0331933 6.948107 -6.0993056 -0.040740013 0.039178118 6.35424 8.547556 4.716865 2.640526 -5.66095 -3.1538587 7.6172624 -11.200513 11.42632 5.3786488 -5.7499037 7.993995 6.152959 1.6736968 -8.976703 2.1975315 10.676016 1.3778832 6.562448 5.101195 9.4685955 8.998828 -5.5909185 0.01882112 0.10342266 6.193817 2.963855 -4.3117104 -7.85141 6.291133 -5.626378 0.020923886 -1.2448971 -2.709857 -9.586625 2.312335 3.1598659 -3.180077 8.135769 4.1356173 7.2282495 -4.3123336 -9.7131605 2.6479964 -7.3618426 -5.0202103 -10.021226 -4.44252 11.496967 3.654706 -7.2862797 -3.4889352 -1.7614899 5.4522634 2.1319537 1.6841717 -3.256883 -3.4951234 2.5857148 10.433888 -2.9951437 1.8334774 -0.99427783 4.3641334 -8.366422 0.8258276 5.4359937 0.55378836 -2.45308 0.19794643 4.6912665 4.600773 7.7459297 8.538718 5.255104 -6.044545 1.230084 4.2166133 8.077203 2.2463942 2.572388 3.6267548 2.215935 -0.59695554 6.268053 8.620662 4.904819 5.031642 3.8363035 -1.2065558 3.2921755 5.8382325 1.6877068 -0.6504158 -4.373989 -6.543521 2.551572 2.999649 0.072909534 -4.6725593 -0.82753813 -0.6455029 3.1914222 -5.987367 -4.2670894 2.4785683 -2.7528875 -7.7379847 -4.746953 1.4719837 -2.3055897 4.6997557 1.702891 -0.14841127 3.181902 -0.48941377 0.89578784 3.492283 5.986724 0.44108218 -1.5406493 -8.235577 -5.491957 -2.7489426 -5.3433986 1.7123495 -3.6056633 -1.8681953 -0.77493024 4.2763996 -2.5529203 -6.498014 5.9922404 1.3925532 -4.3400908 3.325095 -0.5670462 6.5329523 8.407441 -4.7991633 -0.49581778 2.3792636 -4.6117344 -1.0769671 -4.9371324 1.300194 -5.6287966 -3.2213519 2.8895175 -3.300499 5.7455525 -1.8256509 -1.3400784 -2.340324 -2.03913 7.8054147 8.465544 0.30254486 -0.8008979 -2.2388852 -2.7345257 -7.93971 -11.490719 -3.4939952 0.76280606 1.2713917 2.697968 -8.836029 -10.711086 -1.543236 11.94607 4.0389137 3.486606 -3.0172458 14.301505 -0.40794203 -4.5444846 -12.634905 3.1956573 -3.6144989 3.4088638 6.4331264

22-oxodocosanoate is an oxo fatty acid anion that is the conjugate base of 22-ketodocosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an omega-oxo fatty acid anion and an aldehydic acid anion. It is a conjugate base of a 22-oxodocosanoic acid.

2.228998 3.1549995 1.4483159 -7.354838 0.9689001 -5.260995 -1.8423434 7.430543 -5.866826 4.468296 5.249057 -8.109741 1.2714078 -3.738993 -2.6248238 -5.391631 -1.5112151 6.6049933 -8.740664 -1.3313246 -5.9807634 -3.928519 -1.1581104 -14.1041565 -2.5396426 9.449285 1.3312871 9.386805 -5.724748 -5.4257216 -0.31912872 -6.219683 0.13537821 6.371536 7.443318 6.6382794 -5.2237377 15.445919 -2.6768384 9.163558 -2.610424 -10.990843 0.007938933 -1.2925181 -10.659487 1.0453694 -2.6246881 2.7020056 -1.9844465 5.95258 7.924336 3.6231554 7.1468368 6.183584 5.103652 -7.5607886 0.9327482 -2.493975 0.91789615 -2.4432278 -1.7069546 -10.332738 -0.13324247 12.001304 6.1566663 0.7518242 -0.97119534 -0.8306972 4.4702272 -4.1022024 0.6793764 -1.5747609 -4.239648 6.0684767 -3.072235 0.05471684 -0.60565954 4.8199677 1.0295167 1.6681966 -7.6463795 -3.7618897 0.59913707 6.4204564 1.9741838 -0.20743112 2.6520996 3.7799191 10.080864 -5.692034 2.1995258 8.775998 6.3119965 -1.1650199 -0.1506839 -2.1384892 1.353448 -0.96814024 5.144819 7.5985737 5.8698254 4.82663 -5.4475207 -1.3169731 -10.28688 5.6037345 1.9944658 1.127276 5.407053 8.682339 -5.311832 6.8159494 -9.056816 -1.2527032 1.2762036 -1.1916159 -0.12560898 3.1792114 5.9181004 10.690432 12.828746 3.9330657 -7.221055 -1.2183263 3.2546837 -15.418643 6.7993035 10.588953 1.3536422 5.255529 12.253319 -8.5272045 -3.5460691 3.2434976 6.040329 -2.929945 6.0901327 2.257072 14.4393215 -1.1921521 -6.924304 1.6205978 1.0479754 6.5145288 11.136707 -15.186337 -5.3672986 11.610599 -8.49789 0.8503477 3.819903 -0.42826295 -7.386648 1.7143869 -5.548079 4.125688 6.7391043 9.826184 14.940097 0.0121050775 -11.091208 4.0176077 -5.4754624 -8.127147 8.0930195 0.3997255 4.445764 10.491887 -4.801012 7.567254 3.687095 8.169801 -1.6576154 0.6345402 -2.2600842 -1.5151737 13.42443 4.245093 -12.4203825 -13.988302 2.6371481 1.2435132 -4.7892613 1.5219514 7.302913 4.338863 -3.0918355 0.9056119 5.662182 9.777165 3.651521 13.744609 -3.3760045 -0.46215546 -2.7640748 2.455775 0.9754239 7.8997426 5.9179296 1.258066 -9.422281 -1.3442703 4.328352 4.1131167 1.6610047 -8.96063 1.4511372 1.3139842 0.75461054 0.51860803 -4.8904653 -0.28642648 5.9562936 -10.815299 1.3317783 -3.8552768 -8.050082 -2.5251462 8.985575 -3.837882 -3.619725 6.59394 -6.1160555 5.1497583 -18.76108 2.4497273 -4.3446765 -0.05479625 -8.086482 8.104696 -1.3654411 1.5675414 -6.691324 -4.051462 0.8504335 0.43487075 12.046821 -0.7535105 -3.5642157 1.7325516 -1.0755292 -3.973071 2.7474477 -3.2230022 3.2487717 3.6939592 2.5634727 -1.5799239 -4.5600123 8.463621 7.0423174 -1.5115434 -1.4386992 3.3498847 1.1043245 -3.251393 7.06346 -8.866133 -7.061942 -4.9630322 1.6494607 -6.8625417 -0.008591719 -4.959618 4.496762 0.20373282 1.0092363 -7.632857 8.445014 -3.1774433 -7.2996736 -3.5132718 2.7196703 3.8614106 -0.27149707 11.494358 -3.2635262 -4.530955 6.4857326 -5.6380124 -7.072701 -1.4725564 -4.2573595 -4.3403335 9.134965 3.7402554 1.7804259 -0.42577 7.139951 6.6623 9.43694 2.693756 5.2051816 0.72071564 2.9102726 -6.190912 6.530164 -0.6056398 5.9994044 5.294538

Sec-butyl butyrate is a butyrate ester obtained by the formal condensation of butyric acid with butan-2-ol. It has a role as a metabolite. It derives from a butan-2-ol.

0.48233137 1.6984657 0.57342446 -2.399764 -0.93983185 -1.8946099 -2.1866093 0.7727357 -2.2155485 0.78022146 3.2806463 -3.8506083 1.1492738 0.05862558 -0.92206 -1.593622 0.335961 -0.31587726 -4.108026 0.46994188 -2.28063 -1.404049 1.3065052 -2.751707 -1.092453 -0.112293676 -0.117480114 3.8140032 -1.8980281 -3.3195324 0.84341824 -2.8023872 -2.0855918 2.7405648 3.3508081 1.6518998 -1.0774823 3.1390007 0.24794146 2.346142 -1.1967614 -1.2902915 -0.56352293 -2.836371 -3.7609117 -0.8374393 0.21618739 0.8406304 0.8842217 3.2741914 2.835191 0.50790524 1.4068426 2.0078387 0.9098791 -0.9550009 1.7550955 -1.0049369 -1.4240141 -1.3567065 -1.0708263 -3.7050197 1.3084829 4.848951 0.10928851 0.8899932 1.5936477 0.091346264 1.538008 0.14423549 -0.70564544 1.5357264 -3.77456 0.6338788 -1.0082988 -0.3001874 -1.7773309 2.2725248 0.75743663 1.5366659 -1.7722325 0.30789655 -1.2692173 2.6511822 1.3659148 -1.0845436 0.5781832 0.62725574 4.4705353 -2.0043132 0.25376457 1.0270848 0.61456984 0.65836686 -0.024639472 1.5199515 1.3155686 0.7921311 1.3522308 0.15957186 1.1949852 -0.5482737 -1.6796091 -0.3549013 -2.6269262 0.84630334 -0.08000104 -0.95236963 -1.2151196 2.8498147 -1.5727127 -1.4694585 -3.370862 -0.73512185 -0.09080365 1.3003554 -0.058658853 2.429687 1.4395442 1.7566985 2.6820178 0.2233834 -0.48887825 -0.11065097 1.1036111 -4.340004 4.076853 3.605434 0.444354 1.8873888 4.199934 -1.135886 -3.5531054 2.8267913 2.568715 0.11423597 0.2837035 1.7783474 4.7136135 1.8152608 -2.1424375 -0.12166597 -2.6879475 0.5138184 2.8883915 -5.1437526 -0.7932295 2.1338532 -1.7053667 1.1050773 -0.45631844 0.081402704 -4.3946614 1.4087651 -0.19086018 -0.5010764 2.0116682 2.9110296 4.494755 -2.0874174 -4.0611677 0.21457586 -1.7642026 -3.0389462 1.2691958 -0.85259247 3.3378928 3.3280241 -2.6896482 1.7459524 1.3879479 4.21762 -0.65604043 1.9482028 -1.4978808 -0.7518179 3.8464196 3.062696 -3.2873511 -4.6081743 0.79159015 0.28963217 -2.0461946 1.2046034 2.5568035 0.6197109 -1.9313434 1.4209626 0.76438165 2.4377382 0.67396384 4.649348 0.514024 -0.39049804 0.8503041 -1.4326135 1.9694341 1.7285746 0.80446774 0.9627793 -1.009014 0.03145668 1.1686143 2.3902438 -0.27963445 -0.15700476 0.840395 0.064345986 0.42286044 1.5986986 -1.5935829 -1.2824225 0.9134704 -1.6299881 0.123762235 0.9795022 -1.1585925 -1.428807 1.9157149 -0.038776703 -1.1937426 1.5641714 -2.5096984 2.36189 -5.0082755 1.4846584 -1.662968 1.0741794 -2.339771 0.92711806 1.8403428 1.2608423 -1.6158144 -3.081529 2.3946753 1.2623639 3.9089906 -0.6034643 -1.7510399 -0.36230826 -0.8650272 1.6915312 2.193807 -0.2740059 0.7669184 -0.20001477 0.58177984 -0.25024706 -2.002946 0.52514154 2.0403516 -0.01078926 -1.1037775 -0.59320754 0.8960862 -0.7471442 1.8910441 -0.21013346 -0.7826729 -0.50266486 1.6808107 -0.9890992 -0.98296237 -1.139823 2.6494687 1.5069734 0.3074698 -0.75146174 2.4016767 -0.4792582 0.24784549 -2.5912914 1.0630772 0.88063633 1.6703084 1.6733582 -0.218997 -0.616354 1.9652603 -0.89293474 -2.1136663 0.73561656 -0.3338067 1.5485272 2.5064032 2.0509644 0.72039086 -2.390568 1.519295 0.3759719 3.5406585 1.3024192 3.1480348 -2.8605857 0.43162715 -4.6167083 -0.4412122 0.0750448 -0.27458793 1.7978153

Indacaterol is a monohydroxyquinoline that consists of 5-[(1R)-2-amino-1-hydroxyethyl]-8-hydroxyquinolin-2-one having a 5,6-diethylindan-2-yl group attached to the amino function. Used as the maleate salt for treatment of chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It is a quinolone, a monohydroxyquinoline, a member of indanes, a secondary alcohol and a secondary amino compound. It is a conjugate base of an indacaterol(1+).

-0.04776326 7.5865755 -3.1204052 -3.8617399 0.1934481 -5.4775267 -8.026151 4.971047 -3.190809 2.145688 6.940045 -8.6170435 2.4172385 12.352346 4.6964865 -1.6455458 4.993438 2.2322404 -13.289176 5.686733 -8.035286 -5.972701 -1.6983767 -8.646394 -0.34260583 1.742003 0.8157696 10.959963 -4.361049 -3.953145 1.1085343 -3.0201676 4.4466023 6.6965265 2.957778 5.6860647 1.9137707 4.5659475 -2.1592104 -1.3567449 -2.59487 0.25120574 1.844398 -7.504432 -0.8339075 -2.8812964 8.439976 -3.538581 0.49329904 7.6628833 6.7497816 -0.70692986 4.0376406 4.7348633 -1.083279 -0.87965816 -2.1265671 -4.569202 -4.4223137 -1.9700662 -3.268502 -0.9991755 -0.2076228 4.3649664 0.6115036 0.050460055 -0.9295258 2.0961351 -1.6511528 3.1452928 1.6718386 3.1195123 -2.594899 -0.7168303 -0.73502815 -1.8653368 -5.5077777 8.957212 10.523766 9.461706 0.20321321 -3.5332026 0.94819504 1.9298823 -0.46702844 -2.521776 2.0859423 -2.7123547 12.662641 -5.391737 -0.720631 -4.340602 -1.155345 0.55296814 1.7024002 4.7073255 -0.8743212 1.024571 -5.9099827 0.80833554 -0.997674 -6.924383 -10.594594 -2.7783823 5.9792724 1.1634183 0.22099254 -4.7524147 0.09535239 3.199512 -5.104721 -6.1869326 -4.073463 -2.122427 9.452185 -5.2975087 5.05323 1.7059115 2.844512 9.630343 4.5129857 -0.5096269 -7.7532463 -1.5623107 10.54636 -8.475989 9.11215 6.8626227 -1.3788158 6.6593966 9.68667 0.9085668 -12.080927 3.0207517 13.268652 3.7054434 -1.3306217 -2.1981144 6.239828 10.166203 -5.179735 -2.5597153 -1.216837 6.1236854 7.750642 -8.894089 -3.090162 2.6632996 -9.526829 4.0485263 6.9144177 -2.6449096 -17.664259 2.3208241 -2.9490383 -1.1566815 8.614847 1.6209053 1.3398149 -9.506999 -3.8489058 0.11861329 -6.93435 -7.3686237 6.7219563 -5.309943 9.802132 5.712999 -3.2983916 -2.9918542 -2.8437388 2.410202 6.6074657 -3.194506 1.2713165 -1.813453 4.4540854 3.3343854 -5.102238 0.47585773 7.591193 -1.4041616 -6.877526 -1.120032 7.3396897 -2.9973865 -5.689923 2.9550753 -0.84402853 1.9850233 6.726362 2.1327965 -0.5932944 -1.3692085 -5.955157 -0.2698796 3.3144293 -1.8004341 -1.5615516 -1.8142029 4.3751774 -10.9828615 4.968668 2.6846387 0.69977874 2.8093054 -0.74809265 -2.8021097 6.7685547 3.233682 -1.5134609 8.450362 3.4772673 0.86481106 5.47819 2.9776225 -2.9719055 2.9410486 -1.686511 -3.7180166 3.3494592 -8.419459 -6.809366 -1.1026131 -10.091457 -1.936219 5.415525 -4.261849 1.1547718 -4.9867992 2.9466941 7.8451605 2.6807036 -4.160963 -1.7145774 1.1922121 1.2066996 1.3885633 1.8500501 -1.0053079 1.6787188 -8.035307 -3.1486473 -0.85412484 1.3834777 -1.8461958 4.3643074 0.7444667 -2.3666687 3.5074286 4.387858 6.609554 5.028352 1.051095 -5.2164764 -2.478288 6.167551 -7.003664 1.107195 -6.883445 -0.022211313 -3.6832159 -8.299597 3.9164379 -9.516414 0.8272482 0.86318517 -0.2533878 4.3310347 3.990478 3.947528 -2.9793332 -1.3220459 10.057765 11.185931 -5.3555493 3.8187609 3.5392344 1.1241412 -3.2615142 -10.157978 -9.132307 -6.4282284 7.184198 7.3277707 -5.8920364 2.3313577 -0.20878008 9.182507 0.6224075 1.6053823 1.1580148 10.001907 -5.0851283 0.5966344 -7.290047 2.3846078 -0.75278246 2.0015526 5.540679

Cob(II)yrinic acid is a cobalt-corrinoid heptacarboxylic acid with 8 methyl groups at positions 1, 2, 5, 7, 12, 15, 17; -CH2COOH groups at positions 2, 7, 18; -CH2CH2COOH groups at positions 3, 8, 13, 17; and divalent cobalt centred among the four nitrogens. It is a part of the vitamin B12 structure. It is a cobalt-corrinoid heptacarboxylic acid and a cobyrinic acid. It derives from a hydrogenobyrinic acid. It is a conjugate acid of a cob(II)yrinate(6-).

3.636126 13.001238 -11.723027 -11.7402725 -8.369226 -7.6030703 -8.291414 10.364613 -0.8605793 12.800897 8.161332 -26.933512 -0.46701133 14.891341 4.067752 -14.748236 19.268412 -1.1169525 -25.201466 2.6442235 0.1723549 -21.561523 -9.4363785 -9.682474 -9.595741 14.113678 1.4745452 21.641245 -8.804923 -23.894869 -5.313341 -0.9230885 2.2724955 19.744272 10.210482 9.20642 -7.9078803 19.427656 -0.62708676 9.748007 -9.895426 2.676137 8.364056 -17.921467 -19.474474 -0.017447196 -1.422455 0.0897145 -3.735075 9.703412 8.150437 -8.021176 10.394342 16.29281 8.858209 12.673476 4.148964 0.29665506 -3.092315 -4.540728 17.625303 -15.664391 -3.4080062 19.476952 -11.248078 -9.277135 9.635699 18.285639 2.1878467 -3.812795 3.062603 5.5275826 -25.149868 -4.5800734 2.9425287 -8.308447 -3.66997 9.143585 11.443946 16.227182 0.05336065 -13.140932 -2.5922456 18.08039 5.1497474 -0.6809574 1.2853367 5.6595793 9.879773 -13.2972145 -7.0448823 6.693065 8.066428 -1.6646752 -0.7123961 10.731485 4.581396 0.7737353 -8.350629 -4.031574 3.7998466 -24.086975 -18.51706 -6.537342 2.0325527 5.5480375 -0.76621187 -12.562655 -2.7835443 19.360838 -6.821684 9.3093 -17.01882 -11.415538 7.6526403 -3.9345515 8.847592 -4.3345294 2.7783642 21.666883 10.37141 -1.7581183 -10.229261 -4.1581755 6.5900455 -20.713238 20.979546 5.0486298 -4.6570563 16.250504 11.560599 -8.251664 -12.791693 0.52737033 24.35192 7.356933 5.5261755 12.618375 38.63161 17.965952 -13.2847 -5.54058 -4.8060403 11.599047 11.750473 -26.767302 -15.569047 12.73133 -15.660065 5.1713815 -0.34476787 -3.6470892 -35.07377 -0.38294458 -2.8544095 -0.78431666 22.246588 22.024504 23.732605 -15.830559 -17.920969 7.7366815 -8.739171 -12.735083 -2.0269804 -7.2507596 22.23505 12.99783 -11.356516 1.721846 1.1365901 5.3904285 7.904554 3.4789703 -2.0269723 -7.585222 13.887937 18.297546 -5.1465015 -0.39020702 5.453521 -5.577603 -17.259241 -6.7862587 17.146715 -1.1707126 -25.11084 16.25903 8.316624 9.5839205 28.107098 17.9233 0.5472952 -8.643896 -0.33040982 3.5496833 15.595289 1.8220477 10.323709 -3.6874475 -13.003867 -3.415112 5.0360684 21.15922 -12.493049 -4.738086 11.914626 -3.3400278 10.030347 10.911406 2.5470886 20.603363 6.870571 -14.554898 21.572517 -3.5926676 -9.452669 -3.9163384 12.0689535 4.548213 7.9032507 -7.663468 -16.992058 13.298975 -24.72799 -6.6865377 5.1873665 2.0476341 -1.4355751 -2.0780444 4.1445427 8.290891 -7.9366627 -25.012037 5.901171 8.811295 23.005085 -3.6264706 -2.1233873 -13.781049 4.0102205 6.3359466 -16.33619 6.817742 -7.349578 -18.692802 4.085322 8.671823 -4.467133 -5.5394726 21.183819 5.7193995 -16.045433 4.62314 1.0941712 10.423072 21.842937 -7.031629 -1.9530256 -18.27691 -1.7739279 -20.492687 -10.314976 7.808084 -5.784194 6.994434 7.342107 -5.6557307 4.06781 -12.114909 -9.490171 10.652083 14.55951 18.4729 8.795395 1.6206099 -3.9886975 6.1380243 -9.512395 -13.1556835 -15.875564 -0.40941322 5.778185 -6.333848 7.582954 -8.14583 -9.001718 3.1876335 21.376371 -6.487813 19.081858 -6.154832 24.89326 2.100144 -6.751604 -24.929634 11.291353 3.4561963 15.666045 18.752392

1-((4-hydroxy-5-iodo-3-nitrophenyl)acetoxy)pyrrolidine-2,5-dione is the ester formed between N-hydroxysuccinimide and (4-hydroxy-5-iodo-3-nitrophenyl)acetic acid. It is a N-hydroxysuccinimide ester and a member of 2-nitrophenols. It contains a (4-hydroxy-3-iodo-5-nitrophenyl)acetyl group. It derives from a (4-hydroxy-3-iodo-5-nitrophenyl)acetic acid.

1.6691546 6.2383842 -1.7476337 -4.006131 -1.2646198 -7.5570607 -4.0580225 4.2862973 0.7422389 1.9522969 7.391673 -7.8324766 0.2052152 7.13959 1.1971645 -1.5964885 4.4690566 1.5863019 -6.9806805 6.076671 -6.5936337 -5.7372546 -3.8513484 -5.0412283 -0.56530565 -0.77847683 -0.27088034 7.674038 -2.8180277 -3.4145162 -1.5612624 -3.9502912 2.2298439 3.0582368 1.552725 4.9622593 0.09931067 3.6642172 0.22020519 3.509024 -3.745407 -1.9225333 0.8379226 -3.3342319 0.056430608 0.1698452 6.795464 -4.046973 -2.5455625 2.234269 7.60344 0.10853702 2.8679085 6.225865 -0.6763043 0.8762552 -0.41354278 -2.8099632 -4.054559 -0.3844358 0.0898236 -1.8383142 -2.4816704 -0.022156354 -0.31792194 2.6819415 3.2518675 3.463887 -0.5817573 4.348963 2.4419582 -3.3825774 -0.28191617 -0.037317142 -1.2451366 -6.579575 -2.6178772 6.09294 10.492153 5.0966406 -1.7638158 -6.338428 -2.1455672 2.5055563 3.4658139 -3.4715326 -0.28552198 1.6803844 9.231651 -3.8104055 -0.78237575 -0.6845148 -1.7983434 1.7109472 -3.6463337 3.7249317 2.9455066 -2.2612448 -3.3707674 1.601419 0.81370974 -4.5385804 -6.969883 -1.6906072 -1.0215766 -0.8349458 -0.3447827 -5.201171 0.6301842 3.184274 -6.0475774 -1.4051298 -2.0419295 1.2412854 3.5545828 -1.2956077 -1.8846264 -1.2230191 3.3250406 5.4297767 4.2210298 -1.1244212 -6.5218067 -5.0782166 7.0284753 -5.683814 7.971141 6.0841107 -1.4379013 4.410863 4.048384 -2.1965837 -8.496482 4.058907 7.779918 4.6024656 3.4357736 -2.00744 7.214941 6.165292 -1.0972537 -1.8688426 -2.6559882 5.0172296 7.514385 -4.6831293 -2.4474654 7.265889 -2.1949346 -0.5208339 4.7088723 -3.149218 -9.092236 -2.2229924 -1.7111359 0.6934118 6.9994164 1.762444 0.31918788 -1.7789098 -5.339634 1.4522241 -8.605944 -2.9471521 2.7689316 -6.78961 10.139197 3.9027042 -5.1787977 -3.7664623 1.5530742 1.6588529 7.127203 -2.8069649 2.4659169 -1.3699753 6.024579 4.111271 -4.4078474 3.65832 4.2319984 0.6436057 -6.3670077 -2.3397343 2.589295 -0.8697311 -4.843458 6.9350047 -0.27829626 1.6930801 6.0710487 3.0292552 3.0682507 -1.5703452 -8.066488 -0.27997363 3.0114343 -0.7281961 -1.3548495 -0.9023227 -3.117274 -8.4597025 3.7325845 3.9760811 -0.21872261 0.92420673 2.2160993 -2.0753438 2.5411043 5.2314286 -1.9918066 4.105922 1.914632 3.7148294 3.5527806 -2.218415 -3.1499124 -1.5358964 -2.0582933 -0.12221042 3.4061925 -3.5797012 -5.7564073 0.71937275 -5.519719 -2.727265 9.134836 -4.5340066 -0.2979738 -6.390702 3.247058 6.4031024 1.9540093 -1.7217584 0.3863239 2.052402 -0.26190323 0.8707656 1.2469344 -0.067441106 0.75562185 -6.82517 -5.8151727 0.7383541 1.9045603 -2.8232064 6.6724706 2.5095015 -3.9661028 1.6277542 3.228067 7.4968066 4.1903505 -2.8498363 -7.1214066 -2.3276875 5.6179357 -6.3420143 3.8604238 -5.68241 0.9021168 -5.217827 -0.9254664 1.894254 -5.7290807 -1.996009 0.43259528 1.7671798 4.290412 2.913351 3.7493615 -0.22228092 3.1606758 10.966697 9.649387 -3.1500294 3.2984884 -0.57697994 -1.4469514 -3.5798461 -9.987173 -4.545531 -6.9620457 2.7617023 6.70953 -4.2562933 1.4482579 0.11563702 4.2804074 0.33874175 5.7205963 -0.0072766095 6.745212 -4.0698447 4.311228 -4.9366636 2.5566719 -1.5991939 2.5509925 3.6920226