CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
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5,281,969 | Anandamide is an N-(polyunsaturated fatty acyl)ethanolamine resulting from the formal condensation of carboxy group of arachidonic acid with amino group of ethanolamine. It has a role as a neurotransmitter, a vasodilator agent and a human blood serum metabolite. It is a N-(long-chain-acyl)ethanolamine, an endocannabino... | 3.13011 7.6620073 2.9459765 -7.293096 -0.088432476 -4.153846 -5.8307796 2.616841 -10.028588 8.286543 12.220131 -6.4383655 4.691378 -0.5314443 1.6173666 -4.6636043 4.690031 5.684777 -11.45835 2.352829 -2.2913904 -3.0507538 -0.09568506 -11.495363 -4.5493174 6.7821894 3.3792713 11.17983 -5.7495065 -7.4431043 -0.023989113 ... |
67,498 | 2,1-benzoxazole is a benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 3 and 4. It is a member of 2,1-benzoxazoles and a mancude organic heterobicyclic parent. | -0.5785693 3.0601115 -1.1784539 -1.652516 0.61801165 -2.6017869 -3.8015554 1.8674871 -2.434697 1.7376475 2.9959903 -2.3282995 0.36917284 2.5311613 2.4965985 -1.8744962 0.68163705 0.28171623 -4.1612787 1.8741931 -2.5932446 -0.5765803 -0.5286076 -2.0834577 -0.5089023 -0.35972783 -1.3251576 2.3278627 -0.5047859 -2.6675563... |
68,047 | Formamidine is the smallest member of the class of carboxamidines being formic acid with the O and OH groups from the carboxy function replaced by NH and NH2 groups respectively. The parent of the class of formamidines. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a carboxamidine, a member... | 0.095085725 0.7867196 -0.9477388 -0.048379287 -0.39424285 -0.47591585 -1.3136904 0.4498847 -1.6254884 1.5161829 1.4102974 -1.4609879 0.5712236 -0.20317574 0.46395856 -1.0154338 0.15100627 -0.2854035 -2.3129067 0.73276985 -0.40130016 -0.09780763 -0.6985804 -0.5146748 -0.5651078 0.6479581 0.07419515 0.726886 -0.08916898 ... |
3,348 | Fexofenadine is a piperidine-based anti-histamine compound. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a member of piperidines and a tertiary amine. It derives from an isobutyric acid. | 1.1595279 9.472316 -1.7301939 -5.203756 -2.8669665 -7.799372 -10.291314 6.002472 -10.444511 8.206721 7.9312267 -7.2264056 1.081498 9.849688 3.2094023 -1.9864663 9.726097 1.7320839 -12.274398 6.8936944 -10.988534 -1.1480092 -2.5898824 -14.769503 -3.7953384 -1.2095325 0.24447508 16.33086 -5.9341207 -7.1130915 -2.665807 -... |
6,274 | L-histidine is the L-enantiomer of the amino acid histidine. It has a role as a nutraceutical, a micronutrient, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is a proteinogenic amino acid, a histidine and a L-alpha-amino acid. I... | -2.2437158 2.055104 -1.1290054 -1.9145275 1.2087222 -4.175915 -2.5548577 2.2953167 -1.1551441 -0.13908666 1.3639331 -4.047207 1.8673685 2.0790987 0.39578855 -0.5972924 -1.5080109 1.109813 -6.200194 2.9992278 -3.8964896 -1.7204496 -1.7628939 -2.759223 -1.2184861 1.3961654 -1.029341 1.4112843 -2.4855766 -2.7746136 0.1874... |
72,551,573 | 6-oxocyclohex-1-ene-1-carbonyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 6-oxocyclohex-1-ene-1-carbonyl-CoA; major species at pH 7.3. It is a conjugate base of a 6-oxocyclohex-1-ene-1-carbonyl-CoA. | 10.117898 20.866365 4.3482237 -6.9640765 4.7719746 -22.953028 -6.5644255 15.357923 5.8853087 14.351489 17.048727 -12.840602 -1.4448234 11.607006 6.374133 -10.0756235 8.11934 -1.430471 -29.44588 13.963941 -22.176712 -18.795208 -21.00788 -14.906689 -17.032665 6.544726 4.167168 18.241245 -7.8136787 -15.41421 -1.4500844 -1... |
86,289,201 | (2S)-2-methylpentadecanoyl-CoA is a (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methylpentadecanoic acid. It is a long-chain fatty acyl-CoA, a (2S)-2-methylacyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (2... | 7.11875 21.392103 4.6079683 -9.991052 7.735887 -26.994095 -3.4809566 17.56744 2.9229314 14.003857 16.764688 -19.28657 -0.63705367 7.0205216 4.475643 -9.500971 5.8251247 1.15468 -36.266396 14.064055 -22.936216 -19.050364 -18.689312 -22.42853 -17.328667 10.279825 4.2713757 21.337439 -9.955567 -16.085964 1.0806365 -1.9902... |
71,296,210 | 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate(2-) is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-(9Z,12Z-... | 7.2384973 12.139243 5.2133584 -12.328896 1.7607598 -10.90531 -7.098808 10.34239 -9.371152 8.414213 15.259166 -12.608991 3.7206476 -4.299571 -2.2096887 -8.566744 0.7774949 11.398866 -17.939516 0.104667485 -9.223992 -5.6522374 -0.13342842 -20.452826 -7.513714 11.460074 0.5270211 16.527122 -11.476666 -10.994687 0.4579778 ... |
5,315,892 | Cinnamyl alcohol is a primary alcohol comprising an allyl core with a hydroxy substituent at the 1-position and a phenyl substituent at the 3-position (geometry of the C=C bond unspecified). It has a role as a plant metabolite. | 0.13659209 4.045019 0.36706796 -2.3099463 0.10663372 -4.104091 -4.578804 0.92754537 -3.6791444 2.7461305 4.9501996 -2.6042397 1.3507785 2.8289537 2.3544586 -1.3328353 1.4822065 1.078083 -4.1629643 2.49392 -1.5224202 0.049436375 -0.19790556 -3.605555 -0.9837742 -0.27291 0.7458793 4.555234 -1.0673217 -2.6103804 -0.693734... |
25,229,582 | QSY9 succinimidyl ester is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a QSY9 succinimidyl ester(1+). | -0.025074631 15.532932 -10.064664 -6.09282 2.2706888 -22.932348 -20.682411 10.387031 -9.728751 10.193162 22.393095 -21.657738 -3.7314072 23.058094 11.806238 -10.53055 7.5292873 3.2974176 -23.382189 13.990573 -20.850567 -4.21632 -3.7114594 -14.936038 2.5196602 -4.520597 -4.5064774 20.339643 -11.986953 -12.988809 -6.1072... |
44,140,569 | 1,4-dihydroxy-2-naphthoyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 1,4-dihydroxy-2-naphthoic acid. It has a role as an Escherichia coli metabolite. It is an acyl-CoA and a naphthohydroquinone. It derives from a 1,4-dihydroxy-2-naphthoic acid... | 3.7839303 22.16084 2.2628233 -6.50021 7.456278 -28.20286 -5.7083344 16.139235 5.854263 12.965978 17.354843 -15.813567 -1.1788957 14.930256 10.404065 -7.1303864 11.566115 -1.1972729 -37.605217 17.259426 -20.90308 -18.973532 -17.534428 -17.611355 -13.2657 4.4115205 3.8701777 20.002018 -7.6816983 -14.42184 -1.9301455 0.05... |
3,036,828 | Methyl 5-aminolevulinate hydrochloride is the hydrochloride salt of methyl 5-aminolevulinate. A prodrug, it is metabolised to protoporphyrin IX, a photosensitizer, and is used in the photodynamic treatment of non-melanoma skin cancer (including basal cell carcinoma). Topical application results in an accumulation of pr... | -0.07225421 1.4009931 1.2834759 -2.6519766 -0.44941846 -2.7052827 -1.1834284 1.2216375 -1.1187707 1.5911589 3.2461705 -2.5426977 0.22140984 -0.7462043 -0.59562474 -2.4639432 1.0921291 0.7447783 -3.0372267 1.5392069 -1.8310397 -1.8978088 -1.0861938 -2.5631125 -0.42396146 1.2827175 0.49683237 2.5184877 -1.5225393 -2.7171... |
91,972,212 | (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (20Z,23Z,26Z,29Z,32Z)-octatriacontapentaenoyl-CoA. | 13.290002 27.357937 9.072546 -17.302368 7.132106 -29.25528 -11.4128 20.620762 -8.291559 22.109665 32.06856 -23.655502 3.7828186 5.7876954 6.0132265 -16.155191 7.780666 10.620947 -44.7166 11.335235 -23.719994 -19.328444 -16.317432 -33.44457 -22.250587 19.237234 5.6934834 32.40537 -16.55889 -21.973671 0.009579581 -10.806... |
5,287,441 | Pyochelin I is a pyochelin that has R-stereochemistry at the thioaminal centre; the diastereoisomer with S-stereochemistry at this centre is pyochelin II. Pseudomonas aeruginosa produces a mixture of pyochelin I (major) and pyochelin II (minor) via condensation of salicylic acid and two molecules of cysteine. The enant... | 1.6070118 5.2094254 -4.9065723 -1.6614573 -1.0076957 -6.810789 -3.4596417 -0.34969592 -3.7222767 2.8035052 1.4338427 -3.6623852 0.38643995 4.4180775 1.2209738 -1.359546 2.9628453 2.7888126 -3.5590534 5.929935 -1.8695126 -1.8899713 -1.9978808 -2.9842734 -2.0119321 0.73901546 -1.3134785 1.5549273 -0.85130763 -3.3279428 -... |
71,581,021 | Montanoyl-CoA(4-) is a saturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of montanoyl-CoA. It is a saturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an octacosanoyl-CoA. | 10.688604 21.466839 8.101013 -15.235432 10.011255 -26.806175 -6.1931324 22.79589 -0.73830485 16.00374 21.251669 -22.280943 -0.8802967 2.3892088 2.8519402 -15.2753725 1.3709294 6.410085 -37.998867 8.8727455 -26.700516 -20.708992 -17.34804 -31.05389 -18.078028 17.808018 4.0582376 24.583426 -14.637444 -19.167057 0.3153136... |
53,359,349 | Sesquithujene is a sesquiterpene that consists of (1S,5R)-2-methylbicyclo[3.1.0]hex-2-ene having a (2S)-6-methylhept-5-en-2-yl group attached at position 5. It has a role as a metabolite. | 2.3073084 1.9605684 -1.5227844 -3.9290695 -3.7722094 -0.8671212 -3.2283888 0.73615396 -0.2134367 4.477374 3.2094884 -3.7453334 1.4460256 6.2689943 2.343569 -0.9769073 3.6791928 -1.3501399 -4.7552214 0.40119973 -1.0481695 -4.883492 -4.222905 -2.5219076 -3.3413503 -0.0029937774 1.2339286 8.826347 -1.2684277 -3.8992324 0.... |
94,255 | (-)-vincadifformine is an aspidosperma alkaloid that is (5alpha,12beta,19alpha)-2,3-didehydroaspidospermidine which is substituted at position 3 by a methoxycarbonyl group. A natural product found in several species in the Apocynaceae (dogbane) family, including Alstonia spatulata. It has a role as a plant metabolite a... | 6.436548 9.134399 -1.5571208 -2.9300604 -3.7080348 -3.6282248 -9.659869 -2.1024723 -2.4248447 2.3666708 7.9566507 -5.4914346 1.6016827 9.176751 0.84345293 1.191353 9.489487 3.4042509 -4.2061377 5.112178 -1.5595541 0.73317283 -4.4741797 -4.0979023 -3.1940713 -2.7560108 -1.4014066 9.903111 -3.9872746 -4.034464 0.65565574... |
19,662 | Benazolin is a member of the class of benzothiazoles that is 4-chloro-1,3-benzothiazol-2(3H)-one which is substituted on the nitrogen by a carboxymethyl group and at position 4 by chlorine. A post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is no... | 0.2601661 4.8005676 -4.0101857 -2.2716196 -0.14620681 -3.0512326 -5.0109577 2.0068939 -2.6661925 0.28484046 3.2452638 -5.189117 -0.32442498 5.4691925 0.36132205 -1.6072705 2.530634 1.4726019 -6.712828 3.428116 -2.9616168 -1.5079032 -0.32226753 -3.876095 -0.5280897 -0.5855737 -0.7855988 3.2727528 -1.7270101 -3.9685216 -... |
11,548 | Bethanechol chloride is the chloride salt of bethanechol. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in... | -0.5213505 0.5860867 -0.92649794 -2.3481529 2.4625125 -2.8667865 -1.4884614 0.14536928 -1.781196 0.890298 3.4181643 -4.943725 0.13956985 3.5009177 0.303786 -1.959986 -2.110322 -1.6753124 -8.207126 1.5310051 -0.57571316 -3.479204 -0.09394571 -0.68124044 -1.9136679 1.74722 -1.5744301 4.8516545 -0.8460859 -5.272283 0.8246... |
23,681,107 | Alendronate sodium trihydrate is a hydride that is the trihydrate of alendronate sodium It has a role as a bone density conservation agent and an EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor. It is an organic sodium salt and a hydrate. It contains an alendronate(1-). | 2.510535 5.3753953 -0.22059362 1.0828931 -0.7886099 -3.917012 2.7480965 4.192531 1.2229989 5.119622 3.8757794 -3.0559716 -1.7722654 2.1352282 -1.6036956 -1.7742094 2.6907728 -0.18437427 -7.8627253 3.935219 -5.8639765 -3.2721527 -5.1623373 -2.3583221 -4.9374037 2.2248242 -0.9032182 3.5498805 -1.7458067 -2.183412 -1.8340... |
70,103 | 2-methyl-1-pyrroline is a member of the class of pyrrolines that is 1-pyrroline substituted at position 2 by a methyl group. It is an imine and a pyrroline. It is a conjugate base of a 2-methyl-1-pyrrolinium. | 2.1210146 2.059506 -1.6679827 -0.48639286 -1.2148471 1.5110023 -1.8277001 0.22275552 -1.0135015 0.8903125 1.7091514 -1.1461767 0.39636865 3.2928267 -0.26085767 0.019374788 2.159772 0.40247628 -0.62236 1.2729905 -1.0852088 0.15264583 -1.6531903 -0.45014057 -1.1738456 0.3798875 -0.38659504 2.3822014 0.3393676 -0.38640952... |
11,062,802 | 2-methylisoborneol is an bornane monoterpenoid comprising isoborneol carrying a 2-methyl substituent (the 1R,2R,4R-diastereomer). It is a bornane monoterpenoid and a bridged compound. | 2.4944265 0.78133255 -0.40257567 -1.3034987 -3.2456481 -0.11771642 -0.37199 -0.5980965 1.9102994 3.565121 5.4769716 -3.1546953 -2.1530597 4.3994956 1.3312138 -0.1727368 7.34053 -1.4057009 -4.6110573 1.5133731 -0.20301682 -6.6707683 -3.5723178 2.15152 -3.0550084 0.81702286 -0.11438536 5.9843483 -0.42206317 -4.624056 1.0... |
5,356,793 | Muconic acid is a hexadienedioic acid with unsaturation at positions 2 and 4. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 5-carboxypenta-2,4-dienoate. | 2.172832 2.5492473 0.045584857 -2.6488292 -1.9728999 -4.8973775 -2.430089 1.3728983 -2.9519198 2.3673851 5.3825183 -2.7342715 2.9150662 0.20296755 1.2404703 -1.7335967 3.281194 0.61656535 -5.8899446 3.1257699 -0.86618173 -3.393012 -0.2870367 -4.8964825 -2.934442 0.24087337 3.54579 5.678024 -2.3850937 -3.6468122 -1.4388... |
44,602,457 | Beta-GlcNAc-(1->4)-MurNAc-L-Ala-gamma-D-Glu-N(6)-(beta-D-Asp)-L-Lys-(D-Ala)2 is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the pentapeptide L-Ala-gamma-D-Glu-N(6)-(beta-D-Asp)-L-Lys-D-Ala-D-Ala via an amide ... | -6.442755 12.904213 4.2985144 -19.297777 -1.8785574 -34.567368 4.5364213 7.7031813 3.6011918 4.351379 9.107775 -17.185535 -4.7562118 -5.8025675 -0.42896622 -10.943887 1.3003622 -11.086917 -34.588627 19.202608 -21.69651 -27.416834 -15.108668 -21.005772 -13.638709 5.580196 15.016733 13.823772 -7.2183022 -20.840923 4.3916... |
92,136,145 | (S)-2-methylbutanoyl-CoA(4-) is a 2-methylbutanoyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (S)-2-methylbutanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-2-methylbutanoyl-CoA. | 8.18269 19.127594 6.3321548 -8.075577 5.1544223 -24.478773 -4.65621 14.826382 5.227414 12.698295 16.939754 -14.23436 -1.7560279 7.5754004 5.25763 -10.505581 4.5260987 -2.2048163 -29.754597 12.31225 -22.257746 -17.976952 -18.164066 -15.379157 -17.083954 6.264103 4.1532927 16.898138 -8.060825 -15.221257 -0.6984533 -3.145... |
3,246,944 | 1-icosanoylglycerol is a 1-monoglyceride resulting from the formal condensation of the carboxy group of icosanoic acid with one of the primary hydroxy groups of glycerol. It has a role as a plant metabolite. It derives from an icosanoic acid. | 2.6448724 5.7504616 2.633368 -8.233007 1.599448 -5.982035 -3.2414281 6.4704924 -5.2166085 3.6259973 6.0326033 -8.793969 0.23262492 -4.402143 -2.553816 -3.976078 -1.6664765 5.7668214 -10.713163 -0.47647065 -6.2458987 -4.017684 0.28192556 -13.92954 -2.6688695 7.461685 0.7088853 8.17405 -6.341891 -5.8154345 1.7807235 -6.0... |
126,843,467 | 16-epiestriol 16-O-(beta-D-glucuronide)(1-) is a steroid glucuronide anion that is the conjugate base of 16-epiestriol 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a monocarboxylic a... | 3.646382 7.8410087 0.15175405 -2.429177 -2.300861 -15.165524 -3.3507636 0.43045527 5.85302 6.029982 4.8598604 -6.889225 -4.3755407 12.220495 4.344182 -0.1401507 8.311203 -3.9034972 -16.902529 10.220262 -7.9606714 -11.82781 -8.897758 -5.952671 -8.010653 4.1467495 1.3171899 12.644121 0.7686893 -4.9030814 1.0391495 0.0416... |
62,781 | Mepiquat chloride is a quaternary ammonium salt consisting of equimolar amounts of mepiquat cations and chloride anions. A plant growth regulator, it is used in agriculture to reduce vegetative growth including sprout suppression in garlic, leeks and onions. It has a role as a plant growth retardant and an agrochemical... | 5.192583 2.774029 -1.255867 -1.2726026 -1.178672 2.9346867 -3.5730643 -0.6669165 -2.6417878 2.003297 2.9236214 -2.146906 -0.65391254 3.6020784 -1.1857982 1.4366308 3.2175684 0.5392293 1.8513784 1.753518 -0.4092667 2.1566706 -3.8896997 -0.8195549 -0.9550058 0.5980123 -0.9884251 5.0691605 -0.8447663 -0.026581056 1.842879... |
52,943,439 | (2S)-7-hydroxy-5-methoxy-8-methylflavanone is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 7, a methoxy group at position 5 and a methyl group at position 8. It has been isolated from the buds of Cleistocalyx operculatus. It has a role as a plant metabolite. It is a monometho... | -0.11358252 6.0415306 -3.2656627 -1.5818788 -0.9550323 -6.6036854 -5.6754613 0.77410424 -1.5300293 1.7674049 6.045568 -5.353911 0.84084964 11.453491 4.576444 -1.0255842 6.097789 0.62934554 -9.6792145 5.140744 -2.0862253 -3.6958659 -0.0984948 -4.2551594 -0.83514214 -0.40411395 -0.340331 9.3406 -1.2633902 -2.328077 0.574... |
2,910 | Cyclothiazide is 3,4-Dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted at positions 3, 5 and 6 by a 2-norbornen-5-yl group, chlorine, and a sulfonamide group, respectively. A thiazide diuretic, it has been used in the management of hypertension and oedema. It has a role as a diuretic and an antihypertensive age... | -0.4927675 4.507611 -5.5203037 2.5445356 -0.8971249 -5.815742 -7.02849 0.46394828 -0.12636653 3.176578 3.2153316 -3.3675735 0.19879416 5.5652976 2.938444 0.52104557 3.64606 0.54765725 -11.154855 5.5098844 -7.429414 -4.721473 -0.7443077 -3.0411859 -2.9030342 0.61611944 -2.0098777 4.935432 -3.308509 -4.0310736 -4.291442 ... |
441,556 | Acremoauxin A is an indolyl carboxylate ester obtained by formal condensation of one of the primary hydroxy groups of D-arabinitol with the carboxy group of (2R)-2-(indol-3-yl)propanoic acid. It has a role as a plant metabolite, a fungal metabolite and a plant growth regulator. It is a pentitol derivative and an indoly... | -2.83922 8.725865 0.6537267 -3.6983733 -1.7622343 -10.970674 -6.2849836 2.1361446 -2.7584631 0.90514916 5.2425675 -6.393049 0.046037145 4.787157 1.9663475 0.16968879 0.13323423 0.6094633 -12.424682 5.5819106 -7.268345 -4.23764 -0.79791176 -6.818844 -2.8013082 0.24431494 0.39328218 6.893773 -3.1516244 -6.910595 -0.38924... |
520,454 | 4-methylundecane is an alkane that is undecane substituted by a methyl group at position 4. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of an undecane. | 1.8805931 1.1017331 0.51022327 -3.8201232 1.1844304 -1.0523143 -1.5823336 2.3808062 -4.0347238 1.9593153 3.0468445 -6.14034 1.1385921 -0.101395994 -1.1569332 -2.5377154 -1.2001936 0.6891967 -3.896948 -0.5256097 -3.7292333 -1.9040527 0.28729838 -5.6804643 -1.3724487 2.2998443 0.040995706 4.534282 -3.1480088 -3.438761 0.... |
23,663,941 | Amfenac sodium hydrate is a hydrate that is the monohydrate of the sodium salt of amfenac. It has a role as an antipyretic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic and a non-steroidal anti-inflammatory drug. It contains a sodium (2-amino-3-benzoylphenyl)acetate. | -0.4484423 5.4712787 -1.609044 -3.0995777 -0.24276315 -7.356008 -4.944933 4.25861 -3.7639105 3.1442633 3.940638 -5.34844 0.53810567 2.9404774 2.045928 -3.805488 2.018994 0.63085943 -7.7284675 2.9718418 -5.231509 -1.7744544 -0.70097303 -6.3820744 1.7492207 -0.36242402 -0.49762344 5.2672615 -1.5764893 -5.9725885 -3.36806... |
11,966,314 | 3-hydroxyisobutyrate is a hydroxy monocarboxylic acid anion. It has a role as a human metabolite. It derives from a propionate. It is a conjugate base of a 3-hydroxyisobutyric acid. | 0.05089847 1.2530487 1.2633282 -2.6247563 -2.1630268 -3.4030728 -0.032599464 0.809171 -0.35784778 1.048624 1.5933049 -2.343597 -0.6624764 -0.62172407 -1.0095785 -0.93144846 -0.9018133 -0.7825632 -2.2513723 1.1066706 -3.078279 -2.4932075 -1.9724247 -2.2387733 -0.97297853 0.3621011 0.9094736 1.443315 -0.5123765 -1.926036... |
62,329 | Musk xylene is a C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6 as well as a tert-butyl group at position 5. It has a role as an explosive, a fragrance and a carcinogenic agent. It derives from a 1,3,5-trinitrobenzene and a m-xylene. | 5.7573237 7.1164584 -0.16173059 -3.9078636 -3.2254386 -4.7114744 -5.026296 5.8908668 2.1100829 3.737128 11.232841 -6.0253754 2.1663516 8.171769 2.3084235 -3.106611 3.6375666 -1.1533488 -8.643087 2.6923587 -6.1319833 -7.8009453 0.42922843 -6.0661507 -7.1552477 -3.016163 0.7452489 7.2398515 -4.907848 -3.7401931 -2.815986... |
5,969,616 | N-feruloylserotonin is a member of the class of hydroxyindoles that is the N-feruloyl derivative of serotonin. It has a role as a plant metabolite. It is a member of hydroxyindoles, a member of cinnamamides, a member of phenols, an aromatic ether and a secondary carboxamide. It derives from a ferulic acid. | -2.844429 4.357189 -0.22850633 -4.039167 2.8641436 -9.133511 -6.7901363 2.890637 -4.815135 2.8514533 9.91095 -8.2543335 5.6778955 9.454465 7.7040462 -1.8454114 4.6135488 2.2886477 -12.321718 7.4892035 -5.014514 -5.411319 0.9234842 -10.337316 -0.7033034 0.17930359 2.6561313 11.046459 -5.0707803 -3.9881384 -1.5508051 -2.... |
54,740,346 | 4-hydroxy-3-all-trans-heptaprenylbenzoate is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 7 prenyl units; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-all-trans-heptaprenylbenzoic acid. | -0.8560084 4.8652387 -5.2137346 -15.032488 -7.673908 -6.8338575 -8.350767 8.496833 -7.3078413 12.856113 11.640881 -11.197334 10.646045 7.4116664 7.8718343 -11.660957 8.083836 1.0302801 -21.381655 -8.935298 -0.2570356 -9.830064 -5.457776 -18.096329 -4.7405376 -2.2253857 4.543028 26.997236 -9.168864 -11.764548 -3.306868 ... |
11,801,477 | Beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-D-GalpNAc is an amino trisaccharide comprised of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-D-galactosamine linked (1->4) and (1->6). It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide. | -4.6928186 8.24292 4.9510903 -1.0270104 0.95037305 -25.710295 3.2908409 -0.71751016 15.267639 6.188637 -0.11837003 -6.4354067 -11.174368 5.873306 5.9450135 -3.218324 6.590181 -12.043473 -29.710714 14.079393 -7.2415104 -20.968931 -14.861174 -7.1086364 -10.831355 2.72336 4.6476097 7.840279 1.9573523 -9.117698 3.1457472 -... |
54,746,223 | 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoate in which the polyprenyl component is specified as heptaprenyl. It is a conjugate base of a 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoic acid. | -1.741378 4.277756 -4.6918116 -15.066093 -8.476129 -7.0532546 -8.543492 7.183629 -6.5294895 12.580887 12.805634 -12.151864 10.45211 9.501507 9.063797 -11.2384 9.006075 0.8493042 -22.83875 -7.831414 0.4889962 -10.237389 -4.8139315 -18.03244 -5.5642905 -2.0862699 4.267751 28.36894 -8.888761 -11.491112 -2.1040368 -2.06004... |
441,361 | Eflornithine hydrochloride monohydrate is the hydrochloride and hydrate of the trypanocidal drug eflornithine. It is a hydrochloride and a hydrate. It contains an eflornithine. | 0.14477769 2.5166538 -1.924005 0.4614267 -0.2020895 -2.063631 -2.8868318 1.0027163 -1.7917696 2.4118235 0.49362746 -3.238963 -1.8835933 1.4281878 -3.4076583 0.21611968 3.7782412 -0.9982986 -6.5135098 2.6277604 -4.476989 -1.1865113 -0.57673645 -3.9704256 -3.136073 2.1860383 0.20071518 2.8218489 -0.39529458 -1.6273588 -0... |
49,852,388 | (1S,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid is a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which both stereocentres have S-configuration. It is an enantiomer of a (1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is a tautomer of a (1S,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate. | 1.0094764 3.5269675 -2.3479674 1.0453568 -1.6320155 -4.9332733 -3.4331632 0.109179854 -0.06491856 3.2886186 -0.652419 -1.3312923 -0.41960722 1.3096194 0.67321706 0.1741763 1.7792861 0.73185825 -3.3930414 3.2800655 -2.4766908 -4.159654 -2.2013907 -2.149513 -0.78814876 1.2001467 -0.38625804 2.1201878 -0.87724054 -1.68738... |
35,802 | Flubendazole is a member of the class of mebendazole in which the benzoyl group is replaced by a p-fluorobenzoyl group. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections. It has a role as an antinematodal drug and a teratogenic agent. It is a membe... | -1.4032042 6.382982 -3.131928 -4.01608 1.9819771 -8.079718 -6.676697 3.1445377 -3.7421677 1.7617537 6.086234 -6.8417106 2.127029 7.315057 2.303943 -2.943659 3.3158245 0.97069335 -8.67079 6.169284 -5.2787833 -1.938868 0.76943916 -7.706193 -0.7800308 -2.4623444 0.75889206 6.222378 -2.088445 -4.455985 -1.3906654 -1.440308... |
7,393 | 4-tert-butylphenol is a member of the class of phenols that is phenol substituted with a tert-butyl group at position 4. It has a role as an allergen. | -0.100033 -0.17378199 -0.31521568 -1.4270059 -0.85539657 -2.2326896 -1.9757209 1.9614894 -2.4124916 2.378671 3.6126628 -1.978382 1.9938923 5.023409 2.38334 -0.8257438 4.7511764 0.61509275 -5.195712 1.0174887 -2.63252 -1.8156285 1.6026849 -4.9162416 -0.6071135 -2.1951652 0.6242853 5.3996983 -2.64503 -0.9870038 0.0028883... |
86,289,928 | N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide(1-) is a peptide anion that is the conjugate base of N(alpha)-(L-gamma-glutamyl)-hercynyl-L-cysteine sulfoxide and major species at pH 7.3. It derives from a N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine. It is a conjugate base of a N(alpha)-(L-gamma-glutamyl... | -1.8611124 3.4544353 2.6249776 -7.839533 1.1902144 -10.037974 -2.2661514 4.888879 -4.1510897 2.7797878 8.044697 -9.950996 2.2576036 4.9846087 -0.9628139 -5.972646 -5.949187 0.012962796 -12.020124 3.8926105 -12.387784 -8.565157 -7.762235 -8.500507 -4.7999105 6.89156 1.756176 5.5019584 -3.2158606 -9.795151 -2.7615485 -8.... |
16,131,300 | Tannic acid is a gallotannin obtained by acylation of the five hydroxy groups of D-glucose by 3,4-dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoic acid (a gallic acid dimer). It has a role as a carcinogenic agent and a metabolite. It is a gallotannin, a D-glucoside and a monosaccharide derivative. It derives from a ga... | -5.9635835 19.939413 -7.536097 -20.006905 -3.7841318 -51.067387 -16.125496 16.275507 10.753252 8.625828 40.944023 -35.245304 8.778125 41.51798 40.892082 5.7995653 36.925533 3.6505952 -67.49691 26.762411 -15.019283 -39.951485 8.367959 -31.471241 5.4275174 -8.439904 2.6207712 51.688793 -16.347994 -17.828701 -2.353068 -14... |
193,396 | 7alpha,26-dihydroxycholest-4-en-3-one is a 7alpha-hydroxy steroid, a 26-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid. It has a role as a bile acid metabolite. | 4.7870383 6.4029775 -3.1127079 -4.5692153 -4.9671283 -8.761969 -5.592415 0.051114798 0.84193486 9.682638 6.718098 -10.253846 -1.7739452 12.020163 1.967492 0.8906902 7.8423986 -3.127942 -11.624453 6.737711 -10.100146 -9.722247 -10.1531925 -3.4131489 -9.724328 3.8023677 0.9180714 17.725151 -1.7639269 -7.2024393 1.2331225... |
65,127 | D-mannopyranose 6-phosphate is the pyranose form of D-mannose 6-phosphate. It is a D-mannose 6-phosphate and a D-hexopyranose 6-phosphate. It is a conjugate acid of a D-mannopyranose 6-phosphate(2-). | 0.374035 6.554131 1.521242 0.93162614 0.9434308 -11.618281 2.109424 1.5816574 6.4653826 2.7840414 0.83135915 -3.8927057 -4.123914 4.880079 1.9915787 -0.877584 2.953341 -2.9202724 -13.418498 6.7862115 -3.854919 -8.414718 -6.9888434 -2.4058647 -6.2464976 1.8730276 0.5366066 3.327301 0.34396526 -3.0727851 0.10324292 0.568... |
86,289,623 | (9Z,12Z)-tetradecadienoyl-CoA(4-) is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-tetradecadienoyl-CoA; major species at pH 7.3. It is a conjugate acid of a (9Z,12Z)-tetradecadienoyl-CoA. | 9.12701 21.602114 6.806681 -9.988762 5.4175725 -25.389679 -6.8463564 16.305016 1.6356359 15.825123 21.355858 -15.353685 0.5159253 7.719566 5.81132 -12.490052 6.3896117 2.364295 -34.35207 11.869887 -21.051964 -18.037382 -17.942644 -20.302494 -18.798859 9.980736 5.283551 21.441713 -10.459996 -16.565598 -1.4120418 -4.9240... |
5,459,110 | Scopolamine methobromide is a quaternary ammonium salt resulting from the reaction of the amino group of scopolamine with methyl bromide. It has a role as a muscarinic antagonist, an antiemetic, an antispasmodic drug and a parasympatholytic. It is a quaternary ammonium salt and a bromide salt. It derives from a scopola... | 3.2581205 7.8606076 0.2696464 -3.6862583 -1.2020688 -6.5526686 -7.808628 -0.005695775 -1.0324887 4.110275 4.392771 -2.6435592 -1.2289268 6.337113 0.9833837 0.59653074 3.8779001 -0.8576764 -8.4211035 7.0259233 -3.3016365 -2.8605099 -6.18072 -4.454065 -4.599573 -0.51693964 -1.041153 8.398452 -1.0264834 -4.433571 0.838857... |
5,352,624 | Sulindac sulfide is an aryl sulfide that is a metabolite of sulindac. A non-steroidal anti-inflammatory drug, which also has anticancer activity. It has a role as a non-steroidal anti-inflammatory drug, an apoptosis inducer and an antineoplastic agent. It is an aryl sulfide, an organofluorine compound and a monocarboxy... | -0.8077723 6.434134 -3.6559072 -3.204919 1.4187052 -5.3940606 -7.7991858 2.9556966 -5.2073655 2.3586278 5.817084 -8.501194 3.5101912 11.581526 3.2482939 -3.5339277 3.9351053 0.99171484 -9.860098 5.3695254 -4.7608814 -2.976587 -0.74480784 -9.732422 0.36306188 1.0194048 0.0451023 8.31186 -3.2867093 -6.1841626 -1.9064318 ... |
57,339,232 | [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetic acid. It is a conjugate acid of a [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-py... | 4.583685 21.108187 1.1119385 -5.0435686 4.595044 -24.298077 -3.7053351 15.906141 8.294258 15.332308 16.185217 -16.502594 -2.1469643 14.387129 7.4868865 -9.513686 11.749797 -2.6191623 -36.68892 14.676218 -18.86209 -22.816185 -21.955164 -13.307903 -17.69588 6.912264 3.9080412 20.87305 -6.4535027 -16.90746 0.07079774 -0.2... |
86,289,835 | (3R,14R)-3,14-dihydroxypentadecanoic acid is an (omega-1)-hydroxy fatty acid that is (14R)-14-hydroxypentadecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derive... | 0.38519123 3.3534105 -0.20495582 -5.421852 0.18483675 -5.198371 -0.8546196 4.0844426 -3.5254345 1.8958993 2.1951847 -8.069256 -0.79788125 -1.415136 -1.3322825 -2.2380886 -1.6455433 1.7357163 -7.618252 1.3152589 -5.309598 -4.742269 -0.4559847 -9.499462 -2.4034014 4.2965274 1.3671979 6.371397 -4.049469 -4.3558207 0.80121... |
25,244,383 | N-(3-carboxylatopropanoyl)-L-glutamate(3-) is trianion of N(2)-succinyl-L-glutamic acid arising from global deprotonation of the carboxy groups. It is a conjugate base of a N(2)-succinyl-L-glutamic acid. | 1.3388857 2.7863836 2.1783 -6.280625 -2.9536626 -6.3886504 -0.35980415 4.134726 -1.8083061 1.9286451 2.503748 -3.188798 0.113781355 -3.6301272 -2.9829414 -5.7928514 -0.46062553 -0.3050051 -2.9607394 1.7623619 -6.4531693 -6.0803056 -4.150625 -5.908138 -1.394469 3.5816739 4.316411 2.8280406 -2.349898 -6.7991076 -3.642938... |
44,259 | Staurosporine is an indolocarbazole alkaloid and an organic heterooctacyclic compound. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It is a conjugate base of a staurosporinium. | -1.5501966 9.498091 -5.930838 -1.0298362 -1.5546352 -6.4995832 -10.63221 3.2762659 -0.8300021 2.5622187 7.2070026 -7.301133 -2.475761 16.029541 5.050257 -1.6588306 10.592222 1.9586272 -17.614265 7.9836636 -6.30672 -5.1155133 -3.9870105 -4.8799453 -2.7170136 -1.5656782 -0.8872969 10.883502 -2.415702 -7.1015205 -0.484175... |
195,429 | Cafenstrole is a member of benzenes, a sulfone and a member of triazoles. It has a role as an antimitotic, a herbicide and an agrochemical. | 1.7973218 4.6184325 -3.879452 -4.302939 0.084805965 -2.7850335 -6.069972 5.604677 -2.0225635 4.296091 9.018412 -9.544065 2.007034 9.045162 3.6070845 -5.597536 3.1051426 -1.9968216 -12.216759 4.6226816 -5.3774066 -3.5912197 -1.9658635 -4.2715364 -1.4572449 0.7835994 -0.88890773 6.009294 -3.5422373 -8.694908 1.2766306 0.... |
5,460,375 | 3-phosphonatooxypyruvate(3-) is a carboxyalkyl phosphate oxoanion resuting from deprotonation of the carboxy and phosphate groups of 3-phosphooxypyruvic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a pyruvate. It is a conjugate base of a 3-phosphonooxypyruvic acid... | 3.0028672 4.186003 2.020069 -1.705595 -1.4992918 -5.223435 0.23976582 3.3388512 0.05972153 3.0461197 3.81187 -2.2882116 -0.5166683 -1.0821824 -0.7440423 -3.0619576 -0.04295037 0.3173486 -3.6230319 2.1486564 -4.1254687 -5.0288663 -3.6491756 -2.5058138 -3.653692 1.4332383 1.1708232 2.723876 -2.7199886 -3.376232 -3.173771... |
5,367,460 | Ethyl linolenate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of linolenic acid with the hydroxy group of ethanol. It has a role as a human metabolite and a plant metabolite. It derives from an alpha-linolenic acid. | 3.8469663 6.797435 1.6458235 -5.70854 -1.2490156 -3.9002247 -5.7165737 1.6468565 -8.563825 6.392372 10.867836 -5.9803424 4.3131175 0.4221794 0.44594222 -3.837175 3.8196015 5.9772635 -9.863637 1.4982501 -1.1552132 -0.67491835 1.4560256 -8.28287 -4.620762 4.404884 0.79893523 9.576883 -4.871725 -5.618472 0.6928166 -5.4002... |
61,671 | Trisodium vanadate is an inorganic sodium salt of formula Na3VO4 containing the tetrahedral VO4(3-) It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It contains a vanadate(3-). | 0.5506846 0.47838956 1.2788411 -0.16278784 -3.1634872 -1.0769684 0.9868645 0.86040807 -0.035444207 1.8678701 3.6466742 -0.6332395 0.4679737 -0.008235868 0.8737856 -2.5417695 -1.319441 -0.054007776 -2.5661478 0.58081365 -2.9835048 -1.4200853 -1.6197091 0.40968588 -1.9281849 0.30295616 -0.9711964 -0.057863638 -0.04066074... |
25,246,189 | N-[(6-hydroxyindol-3-yl)acetyl]phenylalanine is an N-acyl-amino acid obtained by formal condensation of the carboxy group of 6-hydroxyindole-3-acetic acid with the amino group of phenylalanine. It has a role as an Arabidopsis thaliana metabolite. It is a phenylalanine derivative, a member of hydroxyindoles, a N-acyl-am... | -3.3933764 5.303702 -0.72779423 -4.401479 2.2001035 -9.440067 -4.6437774 4.1640735 -5.1304474 1.3356268 4.442126 -5.912377 2.7903547 5.5512457 4.671928 -2.375219 2.840236 2.0641096 -9.587548 5.7845078 -6.648549 -4.715408 -0.39709947 -8.193205 0.8742995 -0.060558468 0.785655 6.2275844 -4.1276765 -5.3625536 -3.1279073 -3... |
3,452,892 | 1,4-butanediammonium is an alkane-alpha,omega-diammonium(2+) that is the dication of putrescine (1,4-butanediamine) arising from protonation of both primary amino groups; major species at pH 7.3. It has a role as a human metabolite and a fundamental metabolite. It is a conjugate acid of a putrescine. | -0.028879449 0.08994527 1.971849 -1.9974341 1.9165097 -1.0552337 -1.0892245 2.1789126 -0.88008225 1.8629129 2.8157368 -1.4897708 0.027887333 -1.379171 -0.75390506 -1.5556264 -2.4648004 1.4111512 -1.1893711 -0.9063573 -2.6966069 -0.6565258 -2.5839598 -2.6556904 0.24967718 2.5122323 -0.05611878 1.0938121 -1.2986257 -0.47... |
4,158 | Methyl phenyl(piperidin-2-yl)acetate is a amino acid ester that is methyl phenylacetate in which one of the hydrogens alpha to the carbonyl group is replaced by a piperidin-2-yl group. It is a member of piperidines, a methyl ester and a beta-amino acid ester. | 1.0657061 4.867366 -0.76601744 -2.067679 -2.0481894 -3.0917315 -4.9877257 -0.5905798 -4.9813466 1.7595323 3.924864 -2.977643 0.2063965 3.7549324 -0.24208318 1.0813929 3.3728156 1.0925245 -3.5596995 4.4920635 -3.7217622 0.63221395 -1.0481803 -3.594382 -2.347332 -0.88797396 -0.38923392 5.548151 -0.4404131 -1.8964987 0.46... |
439,846 | (S)-propane-1,2-diol is a propane-1,2-diol. It has a role as a human metabolite and an Escherichia coli metabolite. It is an enantiomer of a (R)-propane-1,2-diol. | -0.67093533 1.5305101 0.6605952 -1.6065292 -1.2251033 -1.6827163 -0.6250107 -0.019417517 -0.40078264 0.42863178 1.1498975 -1.9219247 -0.9028789 0.6965689 -0.27974486 0.2983768 -0.11110936 -0.9680722 -3.3295891 1.0002531 -1.5752851 -1.7361412 -0.8116004 -1.3854582 -0.8072555 -0.08080677 0.267223 1.4103754 -0.2817989 -1.... |
1,329 | DPCPX is an oxopurine that is 7H-xanthine substituted at positions 1 and 3 by propyl groups and at position 8 by a cyclohexyl group. It has a role as an adenosine A1 receptor antagonist and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It derives from a 7H-xanthine. | 4.109929 8.121697 -3.1154642 -1.8310593 -0.5600188 0.7375432 -7.0771766 4.430805 -2.5151489 3.2521777 6.2924414 -10.0364895 -0.8061397 11.366268 -1.8417586 -2.8359246 6.428353 2.5473793 -8.29452 3.3600054 -5.2510166 -0.48993778 -4.7875524 -4.8755145 -3.9304297 -1.098415 0.7199266 7.6450415 -2.9426246 -4.999464 1.521776... |
132,282,477 | Oscr#30-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#30-CoA; major species at pH 7.3. It is a conjugate base of an oscr#30-CoA. | 9.584129 21.997086 7.92405 -12.051227 8.138526 -29.912603 -5.2834296 19.461462 6.350462 16.028547 18.131624 -17.897575 -4.989799 8.049841 5.570273 -11.853032 5.6469917 1.2399333 -42.278618 13.667419 -26.343073 -25.352228 -21.464945 -25.39269 -21.006668 14.096956 4.2722178 24.261553 -10.947821 -18.38385 0.27403542 -5.60... |
70,678,582 | Cobalt-precorrin-6A(7-) is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-6A; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-6A. | 10.444528 12.00566 -1.1448171 -15.54677 -12.946283 -10.0334425 -9.635832 12.465454 -2.9246168 14.819272 12.092538 -19.074219 2.9980004 9.722034 -0.5709461 -19.766403 13.559463 1.4742565 -16.763601 2.0190969 -11.0732 -23.223736 -15.17905 -13.586287 -6.985312 15.222601 4.70675 21.13776 -7.8712425 -24.180605 -13.285406 -1... |
21,206 | Methyl 12-methyltetradecanoate is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 12-methyltetradecanoic acid (12-methylmyristic acid) with methanol. It has a role as a plant metabolite. It derives from a 12-methyltetradecanoic acid. | 1.1519511 1.7146888 0.60571456 -5.688465 -0.26274022 -3.7855053 -2.1565757 2.57855 -3.8361092 2.0146148 3.5823965 -7.0305915 1.3849094 -0.32873636 -1.5543458 -3.3102143 -0.58961356 2.0970435 -5.9719934 0.6642864 -3.82894 -2.0817907 0.30603 -8.085669 -2.5623434 3.2173665 0.18522656 6.8682804 -4.0721083 -3.7162545 0.9528... |
3,014,051 | Acetyl-beta-methylthiocholine iodide is a quaternary ammonium salt that is the monoiodide salt of acetyl-beta-methylthiocholine. It is a quaternary ammonium salt, an organic iodide salt and a thioester. It contains an acetyl-beta-methylthiocholine. | -0.31102058 -0.44988108 -0.7355462 -1.2921827 1.5246916 -1.7527419 -0.10872088 -0.62833744 -2.4517713 1.771492 3.4366562 -3.5317578 1.2630041 4.056585 1.4307294 -1.8781062 -1.843813 -1.8374552 -6.344418 1.443923 -0.8723078 -3.734229 -1.6617209 -1.1065818 -2.6744542 2.26893 -0.50136995 5.3220544 -0.61884755 -4.998148 -0... |
53,297,413 | Glutathioselenol is a glutathione derivative that is glutathione in which the hydrogen attached to the sulfur is replaced by a selenol group. It has a role as a metabolite and an Escherichia coli metabolite. It is a glutathione derivative and a thioselenide. It contains a selenol group. It is a conjugate acid of a glut... | -0.8484961 3.7542017 -0.5970886 -6.2273417 -0.96061295 -6.621389 1.1779019 4.16846 -3.4961698 1.4047704 2.8717756 -6.042037 1.9579413 -4.554353 -1.11096 -4.910157 -0.6892988 -0.8510728 -7.163161 5.250624 -6.3802543 -5.988472 -3.85134 -7.486459 -2.5526168 4.2818623 4.2061005 2.7170038 -3.9669209 -7.9159536 -2.0145774 -3... |
121,892 | Ezogabine is a substituted aniline that is benzene-1,2,4-triamine bearing ethoxycarbonyl and 4-fluorobenzyl substituents at positions N-1 and N-4 respectively. An anticonvulsant used to treat seizures associated with epilepsy in adults. It has a role as an anticonvulsant and a potassium channel modulator. It is a carba... | -0.41731787 6.410472 -2.2146342 -4.8286114 3.9242668 -5.868095 -8.161561 3.88537 -5.3701253 2.9323163 6.456087 -6.0324636 2.4512436 4.2495933 1.848763 -3.3612866 2.9248586 0.005766377 -9.111094 4.140642 -5.892694 -3.0716965 -1.0755777 -7.2947946 0.06706077 -0.84135133 1.2787412 5.337587 -2.5514956 -5.2620363 0.01453921... |
440,647 | 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal is a dicarboxylic acid comprising 2-hydroxy-2H-pyran having two carboxy groups located at the 4- and 6-positions. It is a dicarboxylic acid, a member of pyrans and a lactol. It is a conjugate acid of a 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal(2-). | -1.6468213 3.1061263 -3.0404856 -0.11058983 -2.6102574 -5.1970477 -1.7555237 2.0596132 1.8225129 2.5222704 -0.4855985 -2.965498 0.006969586 2.710783 2.5119543 -1.3472984 2.1042678 -1.3772615 -5.864378 4.927861 -2.4468403 -5.969291 -2.789578 -3.147791 -1.6518528 0.14860885 0.40652674 2.4202845 -1.0827758 -3.9064496 -0.1... |
5,284,585 | Loracarbef is a synthetic "carba" analogue of cefaclor, with carbon replacing sulfur at position 1. Used to treat a wide range of infections caused by both gram-positive and gram-negative bacteria. It has a role as an antibacterial drug and an antimicrobial agent. It is a conjugate acid of a loracarbef anion. It is a t... | -2.4576232 4.621653 -4.621221 -2.1484451 -1.3510039 -8.142358 -6.2872314 0.8057334 -2.5286505 1.7685721 3.7389035 -5.2375255 -0.34413493 2.190979 -0.41732585 -0.9842604 2.4228933 -0.41562152 -8.099629 7.0237164 -5.6270075 -4.4915743 -3.5504985 -5.7431035 -1.008685 -0.7812741 0.6527306 5.728764 -1.9446065 -6.529251 -1.1... |
25,244,946 | N-acetylphosphinothricin(2-) is dianion of N-acetylphosphinothricin obtained by deprotonation of carboxylic acid and phosphinate functions. It is a conjugate base of a N-acetylphosphinothricin. | 0.467048 2.6828892 1.4437906 -3.6128926 -1.4589319 -5.2591553 1.2500527 2.8311946 -0.45637465 2.289208 3.7703686 -3.5819278 -0.23181857 -0.9622641 -1.2875755 -3.2624657 -1.1406181 -0.98428226 -3.3807108 2.3611069 -5.5666895 -5.09626 -4.6177745 -3.2472649 -2.9058683 1.2781345 1.9348993 2.2654138 -1.7035916 -4.307194 -1.... |
72,193,648 | 7-O-(6-sinapoylglucosyl)isovitexin is a glycosyloxyflavone that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl residue. It has a role as a metabolite. It is a dihydroxyflavone, a C-glycosyl compound, a cinnamate ester and a glycosyloxyflavone. It derives from an isovitexi... | -4.8941474 11.776163 2.5539422 -4.2303734 0.15985934 -29.793549 -9.756922 2.2074282 7.8947754 6.0000715 15.02788 -19.226261 -4.7882166 24.57599 15.256996 -3.3739617 12.5716915 -5.036611 -38.9442 18.404577 -8.766447 -18.266907 -4.962093 -14.882818 -7.2879066 1.6041093 1.0285629 19.81657 -3.1325617 -8.418492 2.6342638 -3... |
11,538,992 | (1S,2R,5S)-5-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine is a triazolopyrazine that is a rigid cyclohexylamine analogue of sitagliptin. It has a role as an EC 3.4.* (hydrolases acting on peptide bond) inhibitor. It is a triazolopyrazine and an organof... | 3.5148096 9.961335 -7.0613413 -0.6018861 1.8869002 -5.062767 -16.985126 -0.016386174 -2.6576922 5.704893 7.127606 -6.8795056 -5.56523 16.079681 -3.7169142 2.001319 11.4742565 -1.9044667 -12.225434 11.5000305 -12.510546 0.9600547 -4.1522098 -7.766591 -7.764641 -0.6377427 1.566078 8.529275 2.9543338 0.8838807 -0.34462628... |
14,123,410 | 11-HETE is a HETE that is (5Z,8Z,12E,14Z)-icosa-5,8,12,14-tetraenoic acid substituted at position 11 by a hydroxy group. It has a role as a mouse metabolite. It derives from an icosa-5,8,12,14-tetraenoic acid. It is a conjugate acid of an 11-HETE(1-). | 4.3002357 8.450973 0.91297406 -5.893927 -2.1332953 -5.568806 -5.9149027 2.9262862 -9.151524 6.797 10.259041 -6.5573926 4.5646963 2.3428798 1.8707504 -4.174144 5.1697063 5.309343 -12.640519 3.0746932 -2.22566 -3.5091217 0.0037247539 -9.597647 -5.607003 5.09512 3.9583037 11.324535 -5.70485 -6.5700035 -0.4933625 -4.428869... |
11,828,024 | Pyripyropene A is a sesquiterpenoid that consists of (3S,4R,4aR,6S,6aS,12R,12aS,12bS)-4-(acetoxymethyl)-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(pyridin-3-yl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,6-diol in which the hydrogens of the 3- and 6-hydroxy functions are substituted by ace... | 1.8111632 6.488716 -1.4635627 -5.4169607 -5.8873534 -11.856622 -8.923119 2.2936053 5.6505375 7.3008757 10.879103 -7.0158076 -0.909163 12.831096 6.20705 -3.4866917 13.116792 -1.635817 -18.408415 4.288343 -2.9611144 -14.493367 -6.4992476 -2.97378 -7.861517 -1.8747627 -0.7896644 18.50145 -1.6697007 -9.327611 2.423184 -2.2... |
71,306,360 | 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucosiduronate is a carbohydrate acid derivative anion that is the conjugate base of 17alpha-(N-acetyl-alpha-D-glucosaminyl)estradiol 3-glucuronoside, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 17alpha-(N-acety... | 1.863952 9.907433 2.4038665 -3.3723352 -2.254737 -22.599873 -3.1522555 -0.22783962 10.566513 7.947597 5.636613 -8.637064 -8.890786 12.45549 5.7721086 -1.7176814 10.574187 -8.374553 -24.176836 14.575497 -11.242871 -17.206007 -14.865076 -8.695683 -11.425553 4.4041595 2.7707417 16.215694 1.078036 -7.7565417 2.9012625 0.05... |
16,388 | Decyltrimethylammonium bromide is a quarternary ammonium salt whose basic unit comprises a decyltrimethylammonium cation and a bromide anion. It has a role as a surfactant. It is a quaternary ammonium salt and a bromide salt. It contains a decyltrimethylammonium ion. | 1.6284462 0.4529622 0.47243848 -2.8546708 4.7955494 -1.271881 -1.5098712 1.8911843 -4.3576684 2.0058813 4.6296864 -5.5402503 1.2507637 2.862095 -0.11631533 -2.8313594 -2.7146602 1.9264247 -7.327098 -0.40064582 -1.5085291 -3.706918 0.06919065 -4.922302 -2.216313 5.138831 -1.4128957 5.48959 -2.42659 -4.878049 0.39069155 ... |
9,269 | 12-crown-4 is a crown ether that is cyclododecane in which the carbon atoms at positions 1, 4, 7 and 10 have been replaced by oxygen atoms. It is a crown ether and a saturated organic heteromonocyclic parent. | 5.431942 3.0180068 0.18802294 -0.5919866 2.650559 1.1768322 -9.868013 1.2303157 -3.6054845 2.04325 7.105871 -1.524206 -6.4766808 5.216286 -1.2699579 -0.12192814 5.0276303 1.5133531 0.5118606 5.071486 -5.610924 -0.41206875 -6.96222 -1.9982792 -3.192497 -1.2630055 -1.4160416 6.557176 0.59430104 -0.03795673 5.4719744 -1.6... |
151,187 | O-phospho-L-homoserine is the L-enantiomer of O-phosphohomoserine. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an O-phosphonato-L-homoserine(2-). | 0.6382398 4.6829705 -1.1988355 -1.3773557 0.61946905 -5.150725 1.295295 3.4087794 0.16521074 1.4767953 2.3081458 -4.544531 -0.7797706 1.0227448 -0.92277133 -1.4148116 0.167252 0.018053673 -6.667997 4.1794386 -3.811831 -4.521889 -3.8436975 -2.8104734 -3.2918172 1.4339532 -0.10976291 1.9861916 -2.059441 -2.7448587 -0.517... |
86,304 | Ethametsulfuron is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a 4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl group, while the other has been substituted by a (2-carboxyphenyl)sulfonyl group. It has a role as a herbicide. It is a N-sulfonylurea, a member of benzoic acids, an arom... | -1.2206509 7.123306 -4.2121596 -6.3317986 2.6293852 -6.200528 -7.7149076 5.2981887 -2.4857657 3.382927 8.815893 -6.7495017 1.5299041 4.762472 4.18814 -6.0507236 1.5219089 -0.55216444 -12.7959385 6.4138365 -6.53294 -4.431687 -1.0325557 -7.582042 -3.2120936 -2.2252197 1.945024 5.9894977 -5.159907 -6.650181 -0.1745943 -0.... |
33,775 | Norflurazon is a pyridazinone that is pyridazin-3(2H)-one which is substituted at positions 2, 4, and 5 by m-(trifluoromethyl)phenyl, chloro, and methylamino groups, respectively. A pre-emergence herbicide used to control grasses and broad-leafed weeds in a variety of crops. Not approved for use within the European Uni... | -2.9657912 5.4117436 -3.7510307 -1.6002756 3.0530875 -3.1253395 -10.192234 1.279101 -2.4741843 1.7484488 6.9064164 -3.9374566 -0.5813794 8.51814 -0.16792762 0.19191071 6.0283203 -0.78507745 -10.592314 5.5957437 -9.293495 -0.41036263 1.8566461 -5.1495757 -2.9583604 -1.949787 0.7580046 5.428497 0.73849237 -3.2719998 -1.9... |
11,778,518 | Thr-Tyr is a dipeptide composed of L-threonine and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-threonine and a L-tyrosine. | -1.8669463 4.0852246 -0.7983699 -5.751133 -0.8188309 -8.921461 -2.320031 2.3595672 -4.144781 0.44176435 4.754699 -7.317733 1.4385002 1.8927354 0.69970083 -2.0350978 -0.64118797 -0.57370174 -8.801643 4.310619 -6.3926983 -5.316563 -1.538026 -6.378938 -1.3172332 0.8255912 1.6764737 4.1969495 -3.0508957 -4.2977905 0.355332... |
24,778,857 | 1-octadecanoyl-2-[(8Z,11Z,14Z)-eicosatrienoyl]-sn-glycero-3-phosphocholine is a phosphatidylcholine 38:3 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It derives from an octadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid. | 7.763027 13.103067 5.080401 -13.3338375 5.7712812 -11.906185 -7.734171 9.972204 -12.495716 10.011605 19.558674 -15.464294 5.913137 -0.08067551 -0.7292669 -9.933049 0.33881664 12.878877 -24.655807 1.2830365 -8.506895 -8.126866 0.17282738 -22.663704 -10.4831505 14.775582 -0.051742855 22.402126 -12.833742 -14.627729 0.658... |
56,620,703 | Beta-D-GlcpNAc-(1->3)-[beta-D-GlcpNAc-(1->4)]-beta-D-Galp is an amino trisacharide that is beta-D-galacopyranose in which the hydroxy groups at positions 3 and 4 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an amino trisaccharide, a member of acetamides and... | -4.956356 8.111125 5.0126762 -1.4075848 0.6082785 -25.615894 3.3619864 -0.6553954 15.083271 6.551408 0.10824731 -6.4861226 -11.610265 6.0927653 6.2101197 -3.756416 6.8110285 -12.336333 -29.572004 14.314035 -7.3989763 -20.366785 -15.0478115 -6.944566 -10.333953 2.3519666 4.6397567 8.083134 1.7963479 -8.537881 3.5201423 ... |
70,698,168 | Ardisimamiloside E is a triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16,29-triol attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a cyclic ether, a hexacycl... | 7.7359915 16.302755 6.1324515 -4.9242907 -6.826036 -30.814798 -2.2291489 -4.5819707 23.717546 15.610693 11.749013 -16.433392 -20.634241 28.731056 12.019912 -2.3498847 29.527456 -15.043552 -47.6487 22.800655 -11.028025 -37.293964 -28.167175 -2.8455045 -27.41039 7.8382072 -0.63396674 27.902617 4.0780525 -16.12157 10.0002... |
480,865 | Licoricidin is a member of the class of hydroxyisoflavans that is R-isoflavan with hydroxy groups at positions 7, 2' and 4', a methoxy group at position 5 and prenyl groups at positions 6 and 3'. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant... | -1.584014 1.9082198 -4.0806675 -5.406159 -3.6614969 -7.2881527 -5.9547977 1.6013188 -0.8015687 4.394771 10.532654 -9.1185665 3.2482145 15.871913 8.920023 -0.58598 8.807266 -1.3523586 -15.946812 1.9707307 -1.0554059 -7.81153 -2.911345 -9.774993 -0.972 -3.7983425 1.2108974 16.816895 -2.6064644 -1.1650096 1.5256066 -1.527... |
10,994,017 | 25-deoxyecdysone is a 3beta-hydroxy steroid that is ecdysone in which the hydroxy group at position 25 is replaced by a hydrogen. It is a 3beta-hydroxy steroid, a 2beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 22-hydroxy steroid, a 6-oxo steroid and an enone. It derives from an ecdysone. It derives from a hydride ... | 3.8838117 7.7469354 -2.1254861 -3.7578657 -6.9590816 -8.494742 -5.4933615 -0.20451584 1.9381913 9.236043 7.339298 -11.741181 -3.8945394 13.231685 2.907242 1.9311297 8.635753 -4.4507203 -14.532332 6.5519023 -9.099624 -14.533762 -9.428412 -2.3242183 -9.995742 3.5099785 1.2970558 17.054132 -0.93056107 -8.719034 2.123745 -... |
121,232,640 | 2-azelaoyl-sn-glycero-3-phosphocholine is a 2-acyl-sn-glycero-3-phosphocholine obtained by formal condensation of one of the carboxy groups of azelaic acid with the 1-hydroxy group of sn-glycero-3-phosphocholine. It has a role as a plant metabolite. It derives from a nonanedioic acid. It is a conjugate acid of a 2-azel... | 1.6434846 6.5531096 2.3315248 -5.550243 3.7855432 -8.425652 -0.98114395 4.8888927 -1.749125 2.9997456 7.187409 -7.0355077 0.25509396 2.5050988 -0.13445681 -5.1324143 -0.6807982 2.7861674 -13.569996 3.4777133 -5.298226 -7.2103176 -2.7458615 -7.947768 -5.914326 5.702069 -0.42597795 9.384155 -5.0378695 -8.514022 -1.036477... |
45,480,592 | Chlormerodrin ((197)Hg) is chlormerodrin containing the radioactive isotope (197)Hg. It was formerly used as a diagnostic aid in determination of renal function. It has a role as a radioactive imaging agent. It is a chlormerodrin and an isotopically modified compound. | -0.59093595 0.39026394 -1.03202 -0.3191631 -2.6687312 0.61643475 0.68146837 -0.86216295 -0.75702596 -0.23993199 2.734682 -1.9401841 1.0824536 1.0151055 0.8876079 -0.57465345 -0.4709376 -1.7451701 -3.7946768 2.232174 -2.4046578 -0.92072606 -0.20895684 -1.2314414 -2.7737029 0.204826 -1.2790309 3.029724 0.8261447 -2.57233... |
3,081,457 | Glycerol 1-phosphoserine is a L-serine derivative consisting of L-serine having a 1-glycerophospho group attached to the side-chain hydroxy function. It is a glycerol 1-phosphodiester, a L-serine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a glycerol 1-phosphoserine(1-). | 1.2029104 7.696398 0.5832136 -2.3251014 0.4675084 -7.3247013 0.18650712 3.461823 0.72499675 1.5618433 4.2107067 -4.4585767 -1.0965602 0.38795203 -0.6545025 -0.86572695 0.2553074 0.06211756 -9.538376 4.9652147 -5.1063566 -5.1007648 -3.545931 -3.9676857 -4.054599 1.2051817 0.10475077 2.5773616 -2.5736709 -4.471153 0.3015... |
46,926,099 | 3'-phosphonato-5'-adenylyl sulfate(4-) is a quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate and sufate groups of 3'-phosphonato-5'-adenylyl sulfate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxo... | 4.111077 12.698057 2.3116307 -1.8919401 4.631709 -18.717888 -5.8684874 10.679008 8.749354 7.2397156 10.263545 -11.022378 -5.796083 11.11619 6.1299167 -5.889504 0.590715 -2.0082116 -21.329817 8.509781 -13.512505 -9.130123 -14.136153 -4.3989472 -10.230908 0.41226795 -2.9947822 7.539641 -3.259671 -8.198175 -0.119655415 0.... |
121,596,209 | Yanuthone M is a class I yanuthone that is yanuthone K in which the double bond at the terminal end of the farnesyl substituent has undergone hydration to afford the corresponding tertiary alcohol. Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida ... | 1.0942602 1.4472591 -2.3282585 -5.631102 -7.5619183 -3.8088675 -4.028127 3.8257837 0.473949 9.443154 5.79002 -3.579778 4.265329 7.2748146 3.8529797 -4.8887916 9.8998995 -0.34334344 -13.905622 -2.7479486 -0.16154337 -9.847661 -4.2315793 -7.3131933 -5.9221044 -1.7703233 3.2483852 17.12892 -4.3571973 -6.3036046 -0.715391 ... |
53,355,240 | Paraminabeolide B is a withanolide that is 22,26-epoxyergosta-1,4-diene substituted by an acetyloxy group at position 18 and oxo groups at positions 3 and 26. Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. It has a role ... | 4.081775 7.7303753 -5.288491 -2.2911818 -7.456022 -9.927558 -9.402569 -1.6958292 3.5517182 10.978698 7.3328567 -7.1033397 -1.7946448 16.041342 2.8976336 0.5066967 10.864959 -2.3072677 -15.385195 7.7972236 -9.4466095 -12.642532 -11.716206 -0.5268212 -10.106048 1.4985114 0.023642324 18.96495 0.29736266 -7.810916 2.541104... |
70,680,295 | Anagalligenin A is a hexacyclic triterpenoid that is an oleanane substituted by an epoxy group between positions 13 and 28 and by hydroxy groups at positions 3, 16, 22 and 28 respectively (the 3beta,16alpha,22alpha stereoisomer). It is isolated from the whole plant of Anagallis arvensis. It has a role as a metabolite. ... | 8.177175 5.671068 1.2141701 -3.517435 -7.2621384 -5.317199 -2.8163645 -4.0176435 7.456698 9.821525 12.648284 -9.6832 -7.2263145 15.583982 5.020232 0.49470222 21.649464 -5.4316325 -14.007617 6.8131166 -2.3135214 -19.295643 -10.374024 3.9613006 -11.850783 5.2309737 -0.52909535 17.482464 1.0043144 -9.742534 4.468716 2.592... |
53,262,842 | Chrysogeside B is a glucosylceramide isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite and an antimicrobial agent. | 3.2204318 12.927233 4.885 -13.218579 0.47246733 -17.270538 -6.469361 6.7777734 -5.3432302 8.3888445 11.668089 -13.381587 -0.027223378 1.7430289 2.197473 -7.300867 2.6176245 3.9297316 -28.18094 3.653082 -9.9605 -12.7502365 -4.9415197 -20.898401 -10.826653 10.648912 4.451592 18.029217 -8.520528 -11.930786 2.9186962 -7.63... |
22,052,920 | Pyrocatechol sulfate(1-) is an organosulfonate oxoanion that is the conjugate base of pyrocatechol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a xenobiotic. It is a conjugate base of a pyrocatechol sulfate. | -1.838916 1.7556038 -0.706414 -1.27377 1.1449771 -6.0222187 -3.3012352 1.8585683 -1.2005122 1.5833323 4.582771 -3.009709 -0.20682031 4.2660184 4.1801643 -2.618322 0.024414815 0.029754978 -6.682053 3.6658976 -3.8765934 -1.623671 0.252701 -3.56841 0.40100434 -1.7056762 -0.43194392 3.7545218 -3.1635113 -0.78347075 -2.0096... |
440,083 | 3-ADP-2-phosphoglyceric acid is a 3-ADP-glyceric acid having a phosphate group at the 2-position of the glyceric acid moiety. It is a tetronic acid derivative and a 3-ADP-glyceric acid. It derives from a glyceric acid. It is a conjugate acid of a 3-ADP-2-phosphoglycerate(5-). | 3.0623226 17.985264 1.6461569 -1.4570373 5.0278025 -21.775215 -1.4671245 11.257102 10.403721 6.4924865 8.6200075 -12.430109 -4.3584924 12.169758 4.7881126 -2.4479375 3.9176276 -1.7390273 -26.461302 12.294317 -12.680582 -11.437515 -16.615475 -5.743062 -12.891455 1.8878938 -3.0177004 9.968171 -1.5712941 -9.511076 1.28507... |
24,011,606 | Candidusin A is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by methoxy groups at positions 6 and 9, hydroxy groups at positions 2 and 3 and a phenolic group at position 7. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a member of ... | -4.3392777 2.456151 -1.5427204 -2.7002428 1.0637535 -9.2262745 -7.3236785 1.7150075 -1.3506095 1.2918675 9.750986 -10.473062 0.64662826 15.95268 9.784859 -0.6155661 6.6180053 0.58771336 -14.205791 7.1445436 -3.8310547 -5.608136 2.1213424 -7.1328397 1.9394673 -0.6990783 -2.1340175 10.375047 -3.2853026 -2.2256496 0.36168... |
3,083,220 | 3-hydroxyheptanoic acid is a 3-hydroxy fatty acid that is heptanoic acid in which one of the hydrogens at position 3 is replaced by a hydroxy group. It is a 3-hydroxy fatty acid and a medium-chain fatty acid. It derives from a heptanoic acid. | 0.4528976 2.3328056 -0.28471673 -2.0893192 0.2626805 -2.8286157 -0.6300727 1.6986513 -2.2337408 1.2710364 1.423127 -4.2282386 -0.38623676 -0.54993343 -0.5238868 -1.3613515 0.08926073 0.011891354 -4.105302 1.4375585 -2.7139142 -2.8903074 0.4751063 -4.085625 -0.9893456 0.7667583 0.8624473 2.6731176 -1.9738963 -3.1180189 ... |
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