CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
|---|---|---|
135,398,718 | 3-demethylubiquinone-8 is a polyprenylbenzoquinone that is fumigatin which is substituted by an all-trans-octaprenyl group at position 6. It is a polyprenylbenzoquinone and a member of monohydroxy-1,4-benzoquinones. | -0.6047138 5.1835585 -7.2537837 -17.838894 -11.3707695 -4.8381963 -8.79458 7.246825 -5.9461255 12.973877 14.414603 -13.285009 13.367585 14.143793 8.117055 -14.091769 11.038979 2.4465547 -26.65222 -10.423059 3.3815622 -11.186115 -6.1587076 -17.993797 -6.470921 -4.0860324 5.3146076 33.12676 -10.475866 -12.704195 -2.56760... |
86,290,091 | 12-HPE(8,10,14)TrE(1-) is a polyunsaturated fatty acid anion that is the conjugate base of 12-HPE(8,10,14)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a hydroperoxy fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydrop... | 5.010184 6.659772 2.3690767 -6.589605 -1.776608 -7.21217 -4.3830013 3.7419078 -7.7759495 6.814047 9.98649 -6.9304705 4.1037498 1.8907614 1.0688732 -5.230378 3.0567813 5.520815 -11.5157585 2.7123325 -4.7774806 -4.102183 -1.5847857 -10.970939 -5.028934 7.0728617 4.10595 12.854254 -6.0056534 -6.4830294 -2.117747 -5.790144... |
54,729,367 | Doxycycline hyclate is the hemiethanolate hemihydrate of doxycycline hydrochloride. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), a... | -6.56717 12.654187 -15.018177 -7.953287 -6.7977657 -21.387602 -7.7765646 4.1514206 3.957128 11.40616 11.534891 -22.959183 -6.4864464 24.048828 7.2983294 -5.8892045 17.851511 -4.8910413 -44.517582 9.952016 -1.1627246 -23.745354 -10.578086 -3.3679914 1.6084509 -0.39648306 -1.5319371 19.44489 -1.55141 -18.94181 1.8295412 ... |
6,438,587 | 1-stearoyl-2-arachidonoyl-sn-glycerol is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specifed as stearoyl and arachidonoyl respectively. It derives from an arachidonic acid and an octadecanoic acid. | 5.542455 11.904185 4.8736587 -13.329132 0.038988024 -10.071623 -9.123222 7.0226107 -13.699726 9.625096 17.514908 -13.179842 5.542113 -3.5866568 -1.1841146 -7.043176 3.5370564 12.289982 -19.548075 0.6803004 -5.735326 -3.4405472 2.3554282 -21.137589 -6.448257 11.419046 1.651277 18.58619 -10.741851 -10.885672 1.873253 -10... |
71,306,358 | Gibberellin A34 methyl ester is a gibberellin ester that is the methyl ester of gibberellin A34. It is a gibberellin ester, a lactone and a methyl ester. It derives from a gibberellin A1 methyl ester. | 5.1386914 7.1093144 -0.36016262 -2.4205241 -6.217261 -6.602117 -3.490885 -4.2221103 4.2929287 4.816213 5.1826677 -4.0623636 -2.6796095 10.063619 -0.16767846 1.8482906 15.381103 -2.2220893 -11.250888 5.790634 -1.6127758 -10.900496 -6.840801 0.37703294 -7.055425 -0.6128688 0.36055636 10.806655 2.0649812 -2.6227763 2.6098... |
3,740,040 | Pararosaniline(1+) is an iminium ion obtained by protonation of the imino group of pararosaniline free base. It is a conjugate acid of a pararosaniline free base. | 0.51304066 7.7756977 -7.186046 -1.4191613 3.3512502 -9.314896 -10.4786825 4.2027254 -5.9759955 8.60601 6.445401 -8.603154 1.4092901 7.9703283 7.4846735 -4.033908 2.2286062 0.58968127 -11.484893 3.2990608 -5.4883885 -4.096351 -1.2255688 -3.6084995 3.7610166 0.019139804 -3.5246313 7.3405914 -1.0438281 -8.398346 -1.774185... |
6,323,212 | 1,6-anhydro-N-acetyl-beta-muramate is a monocarboxylic acid anion obtained by removal of a proton from the carboxy group of 1,6-anhydro-N-acetyl-beta-muramic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 1,6-anhydro-N-acetyl-beta-muramic acid. | -1.2924777 2.3375273 0.38830823 -2.164364 -1.9509587 -9.507732 -0.5141571 0.27044904 4.446745 2.1548982 2.1563103 -2.186031 -3.0014606 1.8606806 0.01944518 -0.91700417 1.278605 -3.8433995 -10.092754 4.9097366 -5.412099 -8.3891 -6.8917365 -3.397929 -5.2328053 0.61593044 1.588102 5.2369394 0.9200566 -3.8015227 2.8486617 ... |
121,232,716 | 1-linoleoyl-2-isoheptadecanoyl-3-isopentadecanoyl-sn-glycerol is a triacylglycerol 50:2 in which the acyl groups at positions 1, 2 and 3 are specified as linoleoyl, isoheptadecanoyl and isopentadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans me... | 5.370381 11.337631 3.3151274 -17.919018 0.027325511 -12.9459305 -7.8513107 11.686348 -12.40977 8.360508 14.3258505 -19.27183 4.3500547 -5.917768 -4.2344894 -9.38216 -0.7516812 12.386438 -21.321604 -1.0716511 -11.631393 -5.5015254 0.54350877 -27.845463 -7.573264 14.060697 1.7756324 23.496433 -14.261093 -12.969683 3.0200... |
46,878,527 | D-glycero-D-manno-heptose 1,7-bisphosphate(4-) is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-D-manno-heptose 1,7-bisphosphate. It is an aldoheptose phosphate and an organophosphate oxoanion. It is a conjugate base of a D-glycero-D-manno-heptose 1,7-bisphosphate. | 3.298139 10.473088 3.6826046 -1.448584 -0.43922514 -13.866637 -0.37110847 4.038034 6.097963 3.4664857 4.232803 -3.7126894 -6.367387 4.9972825 1.4481252 -3.264134 1.382926 -2.097028 -14.437616 7.008151 -8.491318 -10.30538 -9.092871 -3.365737 -8.758037 2.9315953 0.49690235 4.0654354 -1.4397693 -4.6914268 -0.7606545 -2.36... |
135,871,120 | 3,3'-biflaviolin is a ring assembly compound consisting of two flaviolin units joined by a 3,3'-linkage. It derives from a flaviolin. It is a conjugate acid of a 3,3'-biflaviolin 2,2'-diolate. | -2.6911328 4.494237 -5.823768 -5.3963127 -2.6062903 -8.972254 -3.5630052 3.619005 1.8490379 -0.08710504 8.726066 -11.603228 2.3108702 15.148308 7.7935796 -0.789019 8.127452 4.342421 -15.549398 3.7192671 -1.27719 -10.44794 1.6862656 -5.8900437 3.9445274 -2.8028917 -0.13828152 10.527383 -4.507225 -4.731522 -1.8940349 -0.... |
91,858,046 | Alpha-D-Xylp-(1->3)-beta-D-Glcp is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-xylopyranoside. It is a glycoside and a glycosylglucose. | -0.5412664 5.4010124 2.1760375 -0.27351108 -0.42809087 -14.263747 0.54043615 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335046 -7.376264 6.816787 3.4703386 0.11451551 4.833053 -5.865085 -17.758335 8.219983 -4.079647 -10.964177 -8.237728 -3.465413 -7.3755827 1.7988268 1.0241812 5.2671566 1.924616 -3.0225885 2.7396226 ... |
5,656 | Venlafaxine is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-hydroxycyclohexyl and 4-methoxyphenyl group. It has a role as an antidepressant, a serotonin uptake inhibitor, an adrenergic uptake inhibitor, a dopamine uptake inhibitor, an analgesic, an environmental contaminant ... | 0.75598574 4.4969177 -2.0366492 -2.3108768 -1.2311021 -1.7615968 -4.8068466 0.62458384 -5.6544805 4.5813813 7.267107 -6.290451 0.38620698 7.5403867 3.073081 0.7002733 3.516788 -0.30815285 -6.9489655 4.4592037 -3.6016614 -1.8162819 -3.1889455 -3.3394186 -2.4443905 1.2927618 -1.0071054 8.3589945 0.013550777 -5.7083807 3.... |
16,218,546 | ATTO 610-2 is an organic heterotetracyclic compound and an organic perchlorate salt. It has a role as a fluorochrome. It contains an ATTO 610-2(1+). | 3.2943761 6.120133 -3.6079848 -3.6255164 -2.576829 -7.4243307 -6.9023414 5.516272 -4.1951528 8.519717 12.023755 -12.697959 0.7563 12.723058 9.41669 -6.069814 6.8505225 -0.06406289 -10.693848 4.175451 -6.9195786 -7.8490176 -4.9137 -5.542553 -0.83265156 4.667626 -3.8464508 11.321228 -2.797102 -13.588185 -1.4138689 -2.603... |
192,850 | (2-ethoxyethoxy)acetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 2-ethoxyethoxy group. It has a role as a human urinary metabolite. It is a diether and a monocarboxylic acid. | 0.98745465 1.9251548 -0.32117096 -2.2923002 0.35398012 -0.055582896 -0.9677923 0.6347565 -1.8937538 1.3497517 2.5233955 -2.5118582 -0.0665145 0.50303435 -0.8312866 -1.5793952 0.7912293 0.432618 -4.0936675 1.7414119 -1.9000766 -1.424067 -0.7132019 -3.7014108 -2.0555894 0.73998904 -0.099979594 4.418409 -2.8710365 -2.2158... |
90,169,437 | 2-[(ethanesulfonyl)amino]-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]benzene-1-carbothioamide is a member of the class of 1,3-thiazoles that is 4-(1,3-thiazol-2-yl)piperidine in which the piperidine amino group is substituted by a [3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl gro... | 3.244409 13.521567 -9.51068 -6.0678844 1.6283883 -8.888993 -19.442354 1.4143972 -6.0290346 3.892575 10.626114 -11.357184 -5.5179935 19.027744 -0.64007527 -3.3896284 9.164239 -0.3016556 -15.602057 12.886435 -14.163957 0.61846644 -5.14357 -11.053735 -8.41372 0.6358119 0.9022704 14.119443 -1.8831657 -1.413749 -0.25110066 ... |
5,282,601 | 16-methyloctadecanoic acid is a methyl-branched fatty acid that is octadecanoic acid substituted by a methyl group at position 16. It has a role as an animal metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from an octadecanoic acid. | 1.6445221 1.8985004 0.22774065 -6.731209 0.75930935 -4.0659895 -1.6218932 4.9320316 -4.8847 2.4638891 3.237002 -8.776726 1.0943139 -1.8283182 -1.9661906 -4.118988 -1.8388977 3.0885446 -7.0057645 -0.18008424 -5.230889 -3.1554327 -0.33667344 -11.183621 -2.3196125 5.9710674 0.6070103 7.796377 -5.2927427 -4.64388 0.5984197... |
25,111,663 | Platensimycin B1 is a polycyclic cage that is the benzamide derivative of platensimycin. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of benzamides and a member of resorcinols. It derives from a platensimycin. | 3.4969888 5.038621 -2.8937933 -6.0821147 -1.9125189 -7.658032 -4.7119823 4.4440384 1.5570974 6.483971 7.7835174 -6.9970303 -0.42344907 6.039883 4.059817 -4.010138 12.071618 -0.07767242 -15.272963 4.269879 -3.492545 -15.13406 -5.389306 -2.2229824 -1.2924104 1.9668564 2.2432604 11.161811 -2.9168656 -9.16681 -0.18654186 -... |
7,058,165 | Cytidine 5'-monophosphate(2-) is a pyrimidine nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of cytidine 5'-monophosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a pyrimidine ribonucleoside 5'-m... | 2.045625 8.749268 0.29640505 -0.16915835 1.9988362 -13.087171 -3.2843027 5.135099 5.3057365 4.5565014 4.9686565 -7.3457913 -4.387936 7.7350616 0.967571 -3.6047888 2.0189316 -1.2898625 -14.435959 5.744555 -5.66049 -6.9142394 -7.8764057 -2.6391592 -6.296016 1.6251154 -1.7441323 4.2831354 -1.2030572 -6.2235837 -0.55493915... |
122,164,843 | 20-oxoleukotriene E4(1-) is a leukotriene anion that is the conjugate base of leukotriene E4 obtained by deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group; major species at pH 7.3. It is a leukotriene anion and a dicarboxylic acid monoanion. It is a conjugate base of a 20-oxoleu... | 5.237635 9.748204 3.7869325 -9.013263 -3.9338253 -11.753149 -6.4626784 5.263797 -11.110821 9.283071 14.892659 -8.867203 5.5631003 1.4538907 0.28736895 -8.013276 2.4496555 5.7854786 -14.85097 4.3335757 -7.32436 -7.0786595 -6.1377463 -12.352999 -6.4107733 7.571549 7.5251503 13.2133465 -5.605294 -9.975766 -3.205417 -8.663... |
56,927,715 | DTDP-3-dehydro-6-deoxy-alpha-D-galactose(2-) is a doubly-charged nucleotide-sugar oxoanion arsing from deprotonation of the diphosphate OH groups of dTDP-3-dehydro-6-deoxy-alpha-D-galactose; major microspecies at pH 7.3. It is a conjugate base of a dTDP-3-dehydro-6-deoxy-alpha-D-galactose. | 4.0494275 13.035351 -1.1193509 0.06259918 0.38068557 -15.174849 0.7603108 8.366662 12.596789 3.1395643 5.4636207 -6.6125383 -4.400722 15.617077 2.649828 -2.6934063 6.752753 -1.2131277 -24.067524 10.845527 -9.480536 -15.459862 -10.522203 -3.9832835 -10.304275 0.833853 -0.77778816 10.859874 -2.1530325 -9.194749 -0.187251... |
25,010,766 | Hexahomomethionine is a sulfur-containing amino acid consisting of 2-aminodecanoic acid having a methylthio substituent at the 10-position. It is a sulfur-containing amino acid, a non-proteinogenic alpha-amino acid and a methyl sulfide. It is a tautomer of a hexahomomethionine zwitterion. | 0.18789047 1.9326187 -0.085688934 -3.416197 1.8882493 -4.496228 -0.99909115 2.7431612 -3.3563843 2.1120102 2.401055 -6.509442 0.4960289 -0.8429519 -0.93460137 -1.7145771 -1.2748276 0.43357214 -6.562051 1.8577406 -4.4000664 -3.3409407 -1.9395123 -8.03668 -1.5762999 5.365395 0.2046799 4.6330566 -3.6040804 -4.4969172 -0.3... |
15,390,166 | (Z)-flumorph is an enamide resulting from the formal condensation of (2Z)-3-(4-fluorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine. It is an aromatic ether, a member of morpholines, an organofluorine compound, a tertiary carboxamide and an enamide. | -0.22448811 6.7335105 -2.1391907 -3.881557 0.6767142 -7.68484 -12.367374 2.0609148 -6.512713 4.037748 10.739049 -8.699566 -1.1385248 11.478481 3.1825047 -1.6050324 6.377333 1.8174181 -8.356738 7.747984 -5.3239846 0.42650008 -2.3722177 -9.826629 -1.4131931 -1.4473488 -0.53123397 13.021196 -2.3441296 -2.9363735 2.1453822... |
91,666,333 | 8-aza-cAMP is a nucleoside 3',5'-cyclic phosphate that is cAMP in which the methine (C-H) group at position 8 on the purine fragment is replaced by nitrogen. It is a member of triazolopyrimidines and a nucleoside 3',5'-cyclic phosphate. It derives from an 8-azaguanine. | 2.221923 10.217119 -2.5825489 -0.20999572 2.430288 -10.86953 -9.874499 4.48514 6.9093614 5.697154 5.9729204 -8.273051 -4.356336 12.6861725 4.5558867 -3.1119232 2.6566234 -1.1306975 -15.465687 4.8063583 -5.738569 -4.8591175 -14.947745 -2.580912 -7.9443946 1.8872188 -3.181463 4.3383574 3.2439594 -5.9715834 5.1999197 0.47... |
2,381 | Biperiden is a member of the class of piperidines that is N-propylpiperidine in which the methyl hydrogens have been replaced by hydroxy, phenyl, and 5-norbornen-2-yl groups. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's diseas... | 5.247217 6.213551 -0.33458498 -1.3738773 -2.2897127 -2.5169487 -8.485049 4.4265323 -5.3487806 8.77017 3.0195124 -2.6682794 -0.72480017 7.6650248 1.0233054 0.7370139 9.120201 1.5368589 -5.5052648 4.0131025 -6.292718 0.13999215 -6.239319 -6.1719623 -3.2429457 0.78313184 0.84398067 11.126981 -2.4239311 -3.1432939 -0.69228... |
71,627,272 | Trans-2-tetracosenoyl-CoA(4-) is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-tetracosenoyl-CoA. It is a conjugate base of a trans-2-tetracosenoyl-CoA. | 10.984768 21.656557 8.248758 -14.221268 8.667333 -26.788826 -6.9387026 20.912424 -0.27235332 16.105547 22.65128 -20.189709 0.56219286 3.9240646 4.209161 -14.453832 3.1673443 5.2418795 -37.27818 10.177117 -24.970995 -19.924448 -17.194939 -28.55689 -18.806957 15.242499 4.893211 24.616621 -13.763786 -18.879738 -0.06030367... |
4,184 | Mianserin is a dibenzoazepine (specifically 1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine) methyl-substituted on N-2. Closely related to (and now mostly superseded by) the tetracyclic antidepressant mirtazapinean, it is an atypical antidepressant used in the treatment of depression throughout Europe and el... | 0.649467 5.9639735 -3.1848452 -1.947949 -0.34837782 -5.4257073 -8.969647 2.2333694 -4.2450323 2.002877 3.843023 -5.26329 -1.3059851 8.901678 2.1701756 0.09598562 4.9687467 2.3019657 -3.631884 4.5401917 -4.7595377 2.8658228 -4.1629443 -6.0432587 0.5134665 -0.42283472 -1.231968 8.917299 -2.5509694 -2.6738548 -0.036768198... |
53,356,683 | Cis-heme d hydroxychlorin gamma-spirolactone(1-) is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of cis-heme d hydroxychlorin gamma-spirolactone. It is a conjugate base of a cis-heme d hydroxychlorin gamma-spirolactone. | 7.598711 14.784784 -9.038651 -9.731464 -8.970701 -0.99894065 -16.398888 4.316451 -3.619263 8.853665 13.5416765 -16.811012 5.732192 33.80622 6.9614973 -10.223683 18.607405 -0.93969166 -17.822306 5.4161463 -6.3824897 -8.818578 -3.2959502 -10.659086 -10.714094 3.7498171 -2.6643493 17.324167 -6.4892683 -5.623481 -4.848779 ... |
70,678,588 | Cobalt-precorrin-3(8-) is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-3; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-3. | 8.946702 14.2653265 -3.0722032 -14.175794 -12.055656 -12.428917 -11.376677 10.961171 -3.9843135 13.748412 10.355508 -19.866964 2.513031 12.502234 0.22982794 -18.605177 10.943972 -0.16743755 -17.517815 3.7744176 -13.295657 -20.109455 -15.140766 -16.813759 -8.477184 16.33695 5.403737 20.40583 -6.275996 -21.533344 -14.038... |
53,356,673 | Ferroheme d1(4-) is a cyclic tetrapyrrole anion arising from deprotonation of the four carboxy groups of ferroheme d1; major species at pH 7.3. It is a cyclic tetrapyrrole anion and a tetracarboxylic acid anion. It is a conjugate base of a ferroheme d1. | 7.6731396 12.522039 -5.734183 -13.094933 -9.154752 -8.13227 -14.360313 7.2114224 -2.7716408 8.859403 16.35645 -20.134838 3.5243578 24.546967 5.60182 -14.942746 13.629422 -0.2604522 -19.080011 3.8381128 -8.09227 -13.228672 -2.3155324 -13.254885 -7.7976117 6.802587 0.6004437 17.9571 -7.80513 -12.381271 -9.034309 -1.89372... |
3,707 | Indirubin-3'-monoxime is a member of the class of biindoles that is indirubin in which the keto group at position 3' has undergone condensation with hydroxylamine to form the corresponding oxime. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an EC 2.7.11.1 (non-specific serine/threonine protein ... | -2.8273933 5.411247 -4.700948 -0.49347147 1.3563371 -6.5708475 -5.7401996 2.4933133 -4.4487753 1.7652545 4.218313 -5.856954 2.0089254 9.317402 5.1830077 -2.684476 3.7681782 1.3073697 -10.300721 4.89183 -4.391304 -1.2067599 1.3031017 -4.671508 0.21239549 -3.0990398 -0.9508345 5.783512 -2.7922432 -4.1081014 -4.754475 -0.... |
91,972,247 | 2''-O-succinyl-ADP-D-ribose(3-) is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate groups of 2''-O-succinyl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-succinyl-ADP-D-ribose. | 4.964339 17.039751 4.619137 -2.7110848 4.020815 -25.020025 -3.724021 11.291517 13.019287 8.195817 7.9839725 -12.1105175 -6.262361 10.769973 5.497554 -6.978602 4.5325866 -3.2786553 -28.435781 11.039966 -13.848503 -14.940493 -17.795942 -7.3334494 -13.835279 3.7202806 -1.1385953 11.547626 -1.7740691 -12.956914 0.28505245 ... |
3,032,572 | Propylene 1,2-bis(dithiocarbamic acid) is a member of the class or dithiocarbamic acids resulting from the formal addition of a molecule of carbon disulfide to each of the nitrogens of propylenediamine. It derives from a propylenediamine. It is a conjugate acid of a propylene 1,2-bis(dithiocarbamate). | 0.21376875 1.9095272 1.1525301 -3.1013055 0.14687303 -1.1659251 2.001166 2.8997686 -3.8657384 2.6939974 4.9409494 -2.868408 3.18608 -2.8554664 1.6985931 -3.225762 -1.1056702 -1.1666636 -3.0138414 5.067971 -4.5981884 -0.9915952 -5.1251264 -4.1683984 -2.0888247 2.5626929 2.9220726 1.215828 -1.0277977 -4.4168324 -0.069726... |
69,275 | 4-nitrobenzyl alcohol is a member of the class of benzyl alcohols that is benzyl alcohol substituted at the para-position by a nitro group. It has a role as a xenobiotic metabolite. It is a member of benzyl alcohols and a C-nitro compound. | 0.20140703 5.0001416 0.53069067 -2.513851 1.3185027 -5.294406 -4.3306794 2.4405906 -1.7455027 2.4891086 4.7061234 -3.9213605 0.5915768 2.9119644 1.165023 -1.0934558 -0.7471967 0.36169732 -4.0138493 2.5829794 -3.859806 -2.8309586 -1.0144068 -4.296895 -1.4191792 -0.31412765 -0.26372322 3.4321778 -1.9577448 -1.9136101 -1.... |
21,885,118 | (Z)-2-methylureidoacrylate is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (Z)-2-methylureidoacrylic acid. The major species at pH 7.3. It derives from an acrylate. It is a conjugate base of a (Z)-2-methylureidoacrylic acid. | 0.036243513 1.5187919 -0.478867 -2.4386492 -2.1902268 -4.570499 -1.0466489 1.3204184 -1.9722896 2.9521317 2.8610387 -2.1927164 1.6258912 -3.393761 -0.6455468 -3.1146283 0.06283668 -1.3227384 -3.6812491 1.176967 -1.0241314 -2.920791 -1.6810921 -3.3301528 -1.510565 0.21952216 3.08645 3.5110376 -1.9056648 -3.3199737 -1.79... |
9,321 | Hydrazine is an azane and a member of hydrazines. It has a role as an EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor. It is a conjugate base of a hydrazinium(1+). It is a conjugate acid of a hydrazinide. | -0.018988144 0.81043655 -0.6904516 0.37351713 0.10543969 -0.24001056 -0.36961827 0.1380148 -0.21695545 0.12757647 0.05376351 -0.6465939 0.32354602 -0.2580079 -0.221543 -0.74864954 0.04909253 -0.73296857 -1.3373412 0.6846609 -0.15062748 -0.4505856 -0.39646587 -0.18763652 -0.32424447 0.32271603 -0.75442815 0.08851134 0.3... |
5,289,090 | All-trans-4-oxoretinol is a retinoid that is all-trans-retinol in which the hydrogens at position 4 have been replaced by an oxo group. It has a role as an antineoplastic agent. It is a retinoid, a cyclic ketone, an enone and a primary allylic alcohol. It derives from an all-trans-retinol. | 5.636772 5.5534444 -0.382155 -6.2250414 -6.461516 -3.9764578 -7.1975183 0.3650148 -3.6516147 6.7406583 13.286037 -6.6629324 6.3875484 9.906797 4.237093 -5.550301 9.119577 -0.26713946 -10.642341 2.763326 0.3954245 -7.0102034 -3.8861678 -5.7997622 -6.890249 0.12647219 5.558989 15.424936 -3.1173558 -7.7665243 -0.6969046 1... |
135,563,665 | 2-oxododecanoate is an oxo fatty acid anion resulting from the deprotonation of the carboxy group of 2-oxododecanoic acid. The major species at pH 7.3. It is a conjugate base of a 2-oxododecanoic acid. It is a tautomer of a 2-hydroxydodec-2-enoate. | 2.0445845 2.4997182 1.5219764 -3.954382 -0.5337837 -3.4312344 -0.91835475 3.6678057 -3.6209917 2.7893553 3.3484783 -4.924418 1.0326838 -3.294833 -1.8073764 -3.5865383 -0.9861721 2.443589 -4.463722 -0.22337262 -3.6687834 -3.8612297 -0.47438204 -7.384441 -1.5015478 4.2046523 1.4541723 4.4492064 -3.59666 -4.241947 -1.1079... |
441,340 | D-glycero-D-manno-heptose 1-phosphate is an aldoheptose phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-glycero-D-manno-heptose 1-phosphate(2-). | -0.7321038 8.387867 1.7424242 -0.8666959 -0.7390661 -12.184639 0.80345684 1.2980129 5.2383113 2.2004359 0.91983086 -3.7058525 -5.822155 5.212304 1.4490736 -0.042381376 2.822769 -2.7310145 -14.659294 7.8907413 -5.2497196 -8.687011 -7.386106 -2.9967415 -5.912314 2.0656054 1.0478964 3.727147 0.6883178 -3.0031178 1.3798805... |
52,919,352 | (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid is a very long-chain omega-6 fatty acid that is tetracosanoic acid having four double bonds located at positions 17, 20, 23 and 26 (the 17Z,20Z,23Z,26Z-isomer). It is an omega-6 fatty acid and a dotriacontatetraenoic acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z)-dotria... | 4.627305 7.6701083 1.9044437 -9.441076 0.32333612 -6.369668 -6.240545 5.3631372 -12.254671 8.26828 13.326698 -10.884084 5.0075264 -1.5843318 0.03835977 -5.6457095 2.9260554 9.782996 -14.524434 0.5003909 -3.266105 -2.6551802 1.4855781 -17.330385 -5.1750107 10.506922 1.6239312 14.947609 -8.287516 -7.820796 0.6699537 -7.6... |
44,224,034 | 6-(4-hydroxy-3-nitrobenzamido)hexanoic acid is a monocarboxylic acid amide having an N-(5-carboxypentyl) substituent and a C-(4-hydroxy-3-nitrophenyl) substituent. It is a monocarboxylic acid, a member of 2-nitrophenols and a N-acyl-amino acid. It derives from a 6-aminohexanoic acid. | 0.3909985 5.9999337 -0.52133125 -5.353824 1.3878126 -7.828723 -3.2428782 5.5384417 -2.4496198 3.121914 6.681759 -6.671314 1.4217864 0.4858741 2.2348325 -2.584905 0.90625066 1.1853176 -7.902437 3.7999322 -5.8867626 -6.1749744 -0.9844481 -9.103356 -1.4344276 2.2716067 1.7057654 5.952737 -3.7914228 -5.3447714 -2.394478 -3... |
131,801,237 | (S,S)-bis-(2-oleoylglycero)-1-phosphate(1-) is a 1,1'-lysobisphosphatidate obtained by deprotonation of the phosphate OH group of (S,S)-bis-(2-oleoylglycero)-1-phosphate; major species at pH 7.3. It is a conjugate base of a (S,S)-bis(2-oleoylglycero)-1-phosphate. It is an enantiomer of a (R,R)-bis(2-oleoylglycero)-3-ph... | 5.7327423 14.297533 7.37396 -15.193975 2.002625 -13.533983 -6.9456816 10.708261 -8.914701 8.733687 16.25822 -14.248839 3.5038297 -4.2663817 -1.9767346 -8.355941 1.3235652 12.5049715 -22.114218 1.6919975 -10.581592 -6.7797956 -0.24991119 -23.736977 -7.938459 12.641174 0.77243567 19.954166 -12.095227 -13.063297 1.829691 ... |
6,419,709 | 2-oxohexanoate is a medium-chain fatty acid anion that is the conjugate base of 2-oxohexanoic acid. It is a 2-oxo monocarboxylic acid anion and an oxo fatty acid anion. It derives from a hexanoate. It is a conjugate base of a 2-oxohexanoic acid. | 1.3714737 1.9472632 1.1086441 -1.9119567 -1.4127092 -2.4075177 -0.4672831 1.8263037 -2.1239963 2.0395947 2.2005832 -2.5744648 0.79458344 -2.0537488 -1.1741419 -2.5330038 -0.012232341 0.47470385 -2.3998914 0.3927594 -2.2596357 -3.1623275 -0.6207584 -3.3707235 -1.0238807 1.4753388 1.4462233 2.262635 -1.9436641 -3.3003314... |
130,727 | 1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)pentan-1-one is a differentiation-inducing factor that is pentaphenone bearing two chloro substituents at positions 3 and 5, two hydroxy substituents at positions 2 and 6 as well as a single methoxy substituent at position 4. A secreted, chlorinated molecule that controls c... | -0.52984494 2.31064 -1.9334964 -2.763413 0.45434847 -3.6973705 -4.349059 0.047037005 -0.21725611 -1.628466 7.287298 -6.3960023 -0.051698282 5.3676896 2.287154 0.58480346 5.155453 0.74399793 -10.924886 3.5365117 -2.90499 -5.946772 2.568408 -4.912291 0.6192939 -0.22277948 -0.13701236 8.036376 -0.99508643 -2.4496965 -0.04... |
4,937 | Propazine is a diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. | -0.57763135 5.4589396 -2.868396 -5.431883 0.26933214 -1.1496258 -4.5360336 1.0095917 -1.9900498 0.4878475 6.821028 -6.5863566 0.4892224 5.4850106 0.6144623 -2.6873732 -2.1475565 -1.7310272 -8.448595 3.0404065 -6.1688046 -2.4296348 -1.2599051 -3.0657816 -5.3484936 0.20108564 0.5276698 5.5740175 -0.22107485 -2.613122 2.8... |
71,627,257 | Alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-beta-D-ManpO[CH2]5NH2 is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries two alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->... | -4.1092877 23.582247 13.217542 -1.1811874 5.2283163 -57.203888 4.0371003 0.42163414 34.107754 11.051856 -2.999925 -16.642277 -29.183632 22.344498 14.130592 -8.713613 14.319211 -21.095974 -71.62075 32.294403 -16.791996 -39.898006 -31.044903 -16.912325 -28.477583 9.422951 4.1659427 17.924702 3.5796528 -15.589011 6.010116... |
7,968 | 4H-pyran-4-one is a pyranone that is 4H-pyran substituted by an oxo group at position 4. It derives from a hydride of a 4H-pyran. | -0.43017477 2.9726412 -0.9437652 -0.88690555 -0.14370117 -2.6002662 -3.3931522 1.4684144 -1.2371056 1.4830372 1.4996774 -1.7575291 -0.33873135 2.533388 0.98963314 -1.2981434 1.5171738 0.38641268 -3.9684532 1.1482532 -1.5003045 -2.0505085 -1.0451316 -1.3205106 -0.16131555 -0.55273485 -0.94416 2.098103 -0.71867347 -2.379... |
101,070,933 | Leukotriene C4 methyl ester is the methyl ester of leukotriene C4, the esterified acid group being the one forming position 1 of the icosatetraenyl chain. Leukotriene C4 methyl ester is a more lipid-soluble form of leukotriene C4. It is a methyl ester and a leukotriene. It derives from a leukotriene C4. | 4.130577 12.343198 1.7297196 -13.660351 -2.1529925 -14.630196 -6.8277345 6.68701 -12.93522 7.810796 14.7367735 -13.453999 6.764014 -0.7186348 0.051119573 -10.137535 4.826098 4.407689 -20.626808 8.879517 -8.3070135 -10.094375 -4.113502 -16.43103 -7.8779764 7.3399463 9.326405 13.672558 -9.629834 -14.615589 -1.6787137 -7.... |
5,287,554 | Menaquinone-7 is a menaquinone whose side-chain contains seven isoprene units in an all-trans-configutation. It has a role as a Mycoplasma genitalium metabolite. | -0.44413036 6.2086434 -6.809018 -15.948982 -9.180962 -5.168693 -9.39604 8.098604 -7.0673256 11.700894 12.182135 -11.36111 11.8401575 11.5472 7.207854 -13.505261 9.080715 2.9884043 -22.621508 -9.584341 1.2083826 -8.876855 -5.3635473 -17.324774 -4.7420464 -3.3746498 4.0945253 28.797585 -9.317937 -12.659097 -3.7583184 -0.... |
131,708,310 | HP_dp14_0002 is a heparin tetradecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-... | -25.113518 42.42523 -1.9755073 8.137155 10.584672 -176.82668 11.709495 14.586317 76.29449 33.114 27.831053 -46.24354 -69.75025 46.65504 67.304924 -48.00547 12.704925 -52.418835 -169.84956 95.74636 -83.963196 -94.93704 -58.28742 -45.156044 -50.30053 0.37972754 9.234315 50.95983 -35.129993 -25.149551 -13.032588 -2.261666... |
9,546,726 | 1-hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 11Z-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a cis-vaccenic acid and a hexadecanoic... | 6.17215 12.436441 4.0574694 -11.767853 4.992171 -11.395748 -6.0888777 11.818361 -7.862148 7.543159 12.053756 -13.634476 3.0188196 -5.0803156 -3.514288 -7.2613363 0.50679964 11.543659 -19.902483 0.662602 -9.832821 -6.431041 -0.9172036 -22.601334 -6.823262 12.316109 -0.3255038 17.60787 -11.814922 -11.2623625 1.6651267 -8... |
12,313,859 | Trans-(S)-nicotine N(1')-oxide is an (S)-nicotine N(1')-oxide in which the N(1')-methyl group is on the opposite side of the pyrrolidine ring to the pyridine substituent. The major species at pH 7.3. | 2.8082745 4.335286 -1.165344 -2.1958206 0.45972306 -1.0887172 -5.998711 0.77306366 -2.573371 2.822173 3.4524088 -2.3065324 0.5007023 4.6084704 0.7143304 0.56444556 1.9874879 0.8063778 -1.3940438 2.4520888 -2.7816827 0.8966577 -3.3715963 -2.670658 -1.737437 0.55446714 -1.378159 6.28178 -1.5986513 -1.2419384 0.63462555 -... |
86,583,353 | Alpha-D-GlcpNAc-(1->2)-3-PEA-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo-(2->6)-(de-O-acylated lipid A) is a lipid A derivative that consists of a linear tetrasaccharide phosphate comprising an N-acetyl-alpha-D-glucosamine residue,an L-glycero-alpha-D-manno-heptose residue phosphoethanolamine-substituted on O... | 9.337992 54.654053 15.757656 -30.27461 12.697996 -80.06082 -2.7498798 33.330345 9.950465 24.78403 26.54293 -47.294346 -21.036076 1.8640735 0.82814085 -19.893845 11.551047 4.402569 -105.77856 39.751354 -49.09445 -63.1647 -34.55214 -65.05211 -37.36736 34.23369 10.107441 57.61277 -24.486397 -40.531742 11.989371 -28.454882... |
21,775,505 | 1-(all-cis-docosa-4,7,10,13,16,19-hexaenoyl)-glycerol is a 1-monoglyceride resulting from the formal condensation of the carboxy group of 1-all-cis-docosa-4,7,10,13,16,19-hexaenoic acid with one of the primary hydroxy groups of glycerol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. | 4.390415 12.24905 2.8372386 -7.3620024 -3.3959517 -7.5879264 -8.842095 0.21213987 -12.475864 9.661271 17.657825 -6.864675 5.001978 2.0505302 2.526533 -3.309569 7.2702355 7.571087 -15.566543 4.029025 -0.57602364 -1.0589112 1.326009 -9.691054 -7.2239933 5.0709853 2.5729475 13.540305 -5.4825788 -7.385639 0.9323838 -8.0275... |
12,771 | 2,6-dichlorobenzoquinone is a member of the class of 1,4-benzoquinones that is p-benzoquinone in which the hydrogens at positions 2 and 6 have been replaced by chlorines. A highly toxic and carcinogenic disinfection by-product found in drinking water. It has a role as a carcinogenic agent and a poison. It is a member o... | -1.9873328 3.7949688 -4.5222898 -0.26767692 -1.2473933 -2.514249 -4.9511786 -0.21183771 0.5781832 0.5649442 3.0594816 -3.6081111 -0.15812752 5.0572004 1.4587084 0.57766485 2.0825205 0.54239273 -7.0738416 2.144133 -2.5400624 -4.059892 -0.5492151 -0.3818952 -0.61755407 -0.33951682 -2.1715915 4.4564705 0.35343975 -3.05550... |
70,698,311 | Alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[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)-beta-D-GlcNAc is alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Ma... | -8.8120165 30.716787 17.932762 -1.0722531 3.9915075 -81.1658 8.725786 -1.6269884 50.024868 16.329176 -3.2016158 -20.890255 -39.38286 28.953344 21.533014 -12.12303 21.204664 -33.85217 -97.84498 46.357803 -22.7808 -58.826687 -44.815075 -20.436964 -38.60573 10.118687 9.27709 24.08486 6.6453557 -23.140917 8.707 -6.230971 1... |
4,440 | Naratriptan is a sulfonamide, a member of tryptamines and a heteroarylpiperidine. It has a role as a serotonergic agonist and a vasoconstrictor agent. | -0.22695048 3.5767179 -2.1426082 -2.0964932 2.3608024 -5.414445 -6.3148537 3.5486398 -2.797079 2.3426898 5.1046286 -6.0898857 -0.28984162 9.290582 3.521289 -1.980839 4.865899 1.1964303 -5.9289618 6.3798 -7.0166874 -0.91275394 -4.4334807 -6.870547 -1.3031691 -0.52312976 1.055686 9.387236 -5.5119524 -2.8024673 -1.0404831... |
56,600,675 | Lobophytumin E is a diterpenoid isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid, a carbotricyclic compound and an enone. | 2.6968014 4.178963 -2.076178 -2.1233933 -4.439446 -3.878345 -4.13444 -0.74927455 -1.3824763 7.8238397 5.1533985 -5.770544 0.17845657 6.9907937 0.9049413 0.29477715 7.3470225 -3.3017688 -7.6284423 2.8568892 -4.480399 -6.4059763 -6.3000813 -3.2367065 -6.402682 0.8018255 2.2736084 13.59959 -0.016449325 -3.8387132 1.101168... |
71,464,535 | 3-hydroxydodecanoylcarnitine is an O-acylcarnitine having 3-hydroxydodecanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine. | 1.1887982 3.3036208 1.4184878 -6.047603 3.174968 -7.385531 -2.1607246 3.4309635 -5.2376876 2.7888534 5.8766685 -8.796927 0.3103486 0.8125762 -1.1590648 -3.9183555 -2.8079984 1.955024 -11.364781 1.8491195 -5.850365 -6.9734845 0.6391138 -8.658618 -3.4113235 5.29777 0.6246313 9.284193 -3.9627607 -8.058021 -0.10824976 -6.8... |
10,031,063 | Cerberin is a cardenolide glycoside that is the 2'-acetyl derivative of neriifolin. It has a role as an antineoplastic agent and a metabolite. It is a cardenolide glycoside, a monosaccharide derivative and an acetate ester. It derives from a neriifolin. | 5.689174 9.054258 -1.609019 -3.0115018 -5.261958 -12.588644 -7.8428564 -1.9361932 8.323503 10.640683 9.462749 -7.710641 -5.798748 17.772522 5.938719 0.8761902 16.073738 -4.8475347 -20.03177 11.724731 -7.1473665 -16.843328 -15.144975 0.020957083 -14.982852 -0.2122889 -0.9627167 21.488483 0.852976 -9.014413 4.0989456 0.7... |
656,504 | 1-O-glyceryl beta-D-galactopyranoside is a D-galactosylglycerol that is beta-D-glucopyranose in which the hydrogen of the anomeric hydroxy group has been replaced by a 2,3-dihydroxypropyl group. | -1.0455282 5.8402996 3.2570133 -1.6617256 0.20207494 -10.672214 -0.19679989 -0.11795476 5.1466646 2.1197433 0.8020288 -3.584153 -5.501302 3.2737849 1.9742045 -0.6624532 2.2003849 -3.6246617 -13.601564 5.9757447 -3.8683481 -7.7477713 -5.14923 -3.9743607 -5.1737432 1.3575212 1.2347137 2.949134 0.27967978 -3.7146766 1.391... |
5,460,928 | L-lysinate is an optically active form of lysinate having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a lysinate and a L-alpha-amino acid anion. It is a conjugate base of a L-lysine. It is an enantiomer of a D-lysinate. | 0.6500507 1.5420537 -0.3256851 -2.480507 0.8893309 -3.823805 -1.0145168 2.9987555 -1.6799209 1.1995412 1.3333906 -4.1825013 -0.73818326 -1.7220889 -2.996126 -1.6488408 -2.236238 0.17271772 -3.9616213 0.82234335 -3.7146516 -3.165317 -2.5860536 -3.9852533 -0.5507388 2.782515 -0.021777745 1.1701286 -1.5551643 -3.041626 -0... |
155,169 | Kolaflavanone is a biflavonoid isolated from the seeds of Garcinia kola that has been shown to exhibit hepatoprotective activity. It has a role as a hepatoprotective agent and a plant metabolite. It is a biflavonoid, a ring assembly, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-meth... | -5.4200425 8.201115 -5.336656 -4.1499796 0.8568821 -16.908825 -7.856581 2.4759784 -0.79474616 3.3436697 12.135299 -15.151294 1.7396076 21.488552 12.795277 1.8588933 10.391392 0.48996034 -23.662838 9.745929 -4.8132668 -12.9774 1.0940837 -10.664269 1.648281 1.1093285 1.1191338 17.092169 -2.036089 -3.0862901 2.1626587 -4.... |
92,283 | D-glucurono-6,3-lactone is a glucuronolactone. It has a role as a human metabolite and a mouse metabolite. It derives from a D-glucuronic acid. | -1.9492565 4.2525744 -1.5278766 0.24220267 -2.632677 -5.782425 -1.0170473 0.60823345 1.2567401 1.8379382 1.2785841 -2.6145332 -1.5808624 4.1465883 0.15512022 -0.5135107 2.6688323 -0.71948284 -9.100758 3.071415 -2.4775105 -5.5262055 -2.9720833 -1.2107935 -3.86241 1.2032894 1.9005259 4.2189007 0.24195935 -2.1320133 1.182... |
54,587,128 | Gordonoside K is a triterpenoid saponin with 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a... | 6.58397 12.783963 3.6331966 -4.435663 -8.183784 -26.840015 -3.4953477 -2.9585054 19.830677 14.588782 9.731535 -14.5175905 -16.135044 24.229725 10.70425 -0.366754 26.074814 -12.920531 -36.1335 19.284863 -10.0066395 -33.06815 -22.490664 -3.4548333 -21.784248 6.8082175 1.112888 25.050781 2.1501231 -14.658052 6.375882 1.38... |
25,201,976 | 2-epi-5-epi-valiolone is a member of the class of cyclitols that is valiolone in which the stererocentres at positions 2 and 5 have been inverted. It has a role as a bacterial metabolite. It is a cyclitol and an alicyclic ketone. | 0.10529259 5.205256 1.1026856 -2.029949 -2.0874598 -5.4537253 -0.22496015 -1.0990745 3.2868385 1.7591772 1.4852017 -1.900722 -2.5701785 5.1694756 0.6208017 0.44421932 5.121349 -1.3873804 -9.354629 3.5358033 -1.173213 -7.2299137 -3.0789423 -0.45256186 -3.7039742 0.7873992 0.34877488 3.5277855 0.699205 -1.6194791 0.79473... |
5,280,704 | Apigenin 7-O-beta-D-glucoside is a glycosyloxyflavone that is apigenin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a non-steroidal anti-inflammatory drug, a metabolite and an antibacterial agent. It is a beta-D-glucoside, a dihydroxyflavone, a glycosyloxyflavon... | -3.4434366 6.0863667 1.0498624 -2.8938222 1.2913895 -16.299225 -5.615 3.6124556 4.065242 2.520484 6.403712 -10.760405 -3.941118 14.30246 8.787082 -2.33403 6.435274 -3.1596854 -20.915894 9.211166 -6.7635694 -10.493538 -3.913924 -8.342576 -1.2471461 0.6146964 -1.3040614 8.385951 -2.753697 -4.7819777 -0.16010924 -1.075338... |
51,039,126 | Fenpicoxamid is a carboxamide resulting from the formal condensation of the carboxy group of 3-[(isobutyryloxy)methoxy]-4-methoxypyridine-2-carboxylic acid with the amino group of (3S,6S,7R,8R)-3-amino-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate. Introduced by Dow AgroSciences, it is an antibiotic ... | -5.212155 7.096662 -4.450817 -6.30873 -3.691863 -12.655325 -8.033397 2.3539925 -0.5333728 4.5982127 9.224317 -11.618935 -1.0635921 10.1577835 3.4603798 -1.7510467 5.087983 -1.1322802 -20.517685 9.066906 -8.490816 -9.620763 -6.378964 -9.297647 -7.1656175 -3.2457712 -0.71536446 17.797848 -1.8758394 -8.608838 6.0805573 -7... |
6,326,983 | L-selenocysteine is the L-enantiomer of selenocysteine. It has a role as a human metabolite. It is a L-alpha-amino acid, a selenocysteine, a proteinogenic amino acid and a L-alanine derivative. It is a conjugate base of a L-selenocysteinium. It is a conjugate acid of a L-selenocysteinate(1-). It is an enantiomer of a D... | -0.4386583 1.3745338 -0.8600135 -1.1769046 -0.64152753 -2.8815382 -0.08864546 1.1799351 -1.3217397 0.5657536 1.4442192 -3.6971571 0.36164105 -0.7169946 -1.1099029 -0.9025085 -0.96182287 -0.15647006 -3.6061783 2.009877 -2.5332096 -1.9840192 -1.4067484 -2.1904972 -0.92134804 1.5347434 -0.28100735 0.13860391 -1.2518042 -2... |
46,878,573 | N(6)-acetyl-N(2)-(5'-phosphopyridoxyl)-L-lysine is a N(6)-acyl-L-lysine arising from reductive N-alkylation of N(6)-acetyl-L-lysine by pyridoxal-5-phosphate. It has a role as an epitope and an antigen. It is an organic phosphate and a N(6)-acyl-L-lysine. It derives from a pyridoxal. It is a conjugate acid of a N(6)-ace... | -0.6329558 7.6496377 -0.87651545 -6.000515 1.3907866 -6.993557 -1.1599531 6.9847703 -0.020743467 3.700793 6.5246797 -8.072418 1.5690393 4.9020977 2.1626716 -3.7369854 3.0676973 -0.38804948 -13.051482 5.4217772 -7.4090424 -8.346265 -5.5312233 -9.3305 -4.8337407 2.92066 3.8883111 8.813329 -4.8852015 -5.566305 -0.09288213... |
5,460,978 | D-alaninate is the D-enantiomer of alaninate. It has a role as a human metabolite. It is a conjugate base of a D-alanine. It is an enantiomer of a L-alaninate. | 0.4925022 1.0128307 -0.22226188 -1.8648504 -1.5911465 -2.9255435 -0.48035276 0.71061057 -0.8947 0.5423039 1.5169343 -2.4458175 0.056340575 -0.46832955 -1.314296 -1.4888421 -1.5364839 -0.911942 -2.15562 1.0223957 -2.7143312 -2.2598894 -1.5242417 -1.4881659 -1.004354 0.5612036 0.50530744 0.8765757 -0.4742958 -2.2246146 -... |
11,756,147 | Arisugacin D is an organic heterotetracyclic compound that is 4,4,6a,12b-tetramethyl-11-oxo-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-3-yl acetate substituted by hydroxy groups at positions 4a and 12a and by a 4-methoxyphenyl group at position 9 (the 3R,4aR,6aR,12aS,12bS steroisomer). Iso... | 2.54145 5.677603 -1.1475704 -4.2925987 -6.39494 -7.1507797 -7.2147346 0.4289539 1.9743567 6.0807805 14.482094 -9.678016 -1.4585822 16.137096 6.4250717 -2.8415725 13.827606 -0.9039563 -16.085527 5.2954826 -2.695535 -12.881343 -5.8600655 -0.19543488 -5.7245564 -1.2697582 -2.7755818 16.18653 -2.9232407 -8.385589 2.0968404... |
440,599 | L-2-aminohexano-6-lactam is a 2-aminohexano-6-lactam derived from L-lysine. It is a L-lysine derivative and a 2-aminohexano-6-lactam. It is a conjugate base of a L-2-ammoniohexano-6-lactam. It is an enantiomer of a D-2-aminohexano-6-lactam. | 1.6164912 2.6964889 -2.6273763 1.3273268 -1.4918662 0.5545977 -2.0485828 -0.095690995 -1.937624 1.1613955 0.51174456 -2.296294 -1.1173857 1.3669789 -2.118329 1.61144 2.2278178 1.2334942 -1.8044742 1.5135996 -2.462455 -0.5315152 -2.3965013 -0.8175887 -1.841343 1.599521 -0.39463234 2.7271855 -0.5157772 -0.104573324 0.740... |
136,262,915 | WO2-molybdopterin cofactor is a W-molybdopterin cofactor in which the coordinated tungsten species is WO2. It is a conjugate acid of a WO2-molybdopterin cofactor(2-). | -2.2068489 9.4779825 -3.6032557 7.053553 -0.6646847 -8.464531 2.0594451 4.3179765 4.1487775 3.2418761 3.0187716 -8.0781145 0.09979279 8.375562 -1.1488899 -3.0718591 -0.34044403 1.3023856 -15.126625 8.0395355 -8.742333 -5.446047 -9.705553 -2.361939 -7.585023 2.4148278 -3.1681962 -0.090827584 -0.13977432 -5.4159718 -1.04... |
50,899,862 | (-)-sanguinolignan A is a lignan isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a member of benzodioxoles and a gamma-lactone. | -3.4731853 3.1922457 -3.8515863 -1.079812 0.021649636 -9.80889 -8.970979 2.2130458 -1.1482143 1.8741194 7.218451 -9.414651 -1.3114581 10.06872 4.2605715 0.6303467 3.8819528 2.0588086 -12.866614 6.674681 -2.793233 -8.247076 -6.7864685 -5.49624 -2.0183635 -0.71677685 -3.9013333 12.225366 0.86301696 -3.546102 5.7878304 -6... |
123,132,019 | N-arachidonoyl-L-leucinate is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-arachidonoyl-L-leucine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-leucine(1-). It is a... | 3.698356 7.5625024 2.204687 -9.258104 -2.7056613 -7.4469323 -5.816183 2.6874661 -10.444171 6.884087 12.756971 -8.668795 4.645538 0.110397264 0.028338976 -5.235229 2.9224684 4.8020134 -11.963783 2.0147228 -4.7307205 -3.9420485 -0.6302719 -11.438159 -5.723082 5.4700603 3.8090808 12.448862 -6.0321765 -8.435422 0.42265752 ... |
7,098,663 | Alpha-D-altropyranose is a D-altropyranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is an enantiomer of an alpha-L-altropyranose. | -1.0749191 3.2497191 2.1157033 0.10467835 0.15814996 -9.230365 0.8380201 -0.67466307 5.578649 1.9066594 -0.83637893 -3.0102477 -4.3322153 3.7181056 1.8834165 -0.56519186 2.4319036 -3.6946332 -10.711149 4.6663094 -2.2180085 -6.6170683 -4.6568875 -2.2949963 -3.826021 1.2742981 0.8767704 2.1464648 0.91598845 -2.339792 0.8... |
10,313,234 | (4R,6R)-hydroxy-2,2,6-trimethylcyclohexanone is a member of the class of hydroxycyclohexanones that is 4-hydroxycyclohexanone carrying a gem-dimethyl group at position 2 and an additional methyl substituent at position 6 (the 4R,6R-diastereomer). It has a role as a bacterial metabolite. | 1.0832466 1.6483232 -1.1146129 -0.48072612 -2.6695836 -1.7317708 -0.94186336 0.03588207 1.6444228 2.8100872 3.0645056 -1.9851774 -1.8866023 5.587263 1.5855975 0.6743109 5.5255647 -1.0544664 -5.5376806 1.9803174 -1.0136667 -6.0043297 -2.2611992 0.36883286 -2.4585009 0.8438182 0.4239168 4.5974436 0.20067813 -4.1857467 0.... |
91,666,435 | N-caproyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-) is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as caproyl (hexanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectivel... | 7.707677 14.525544 5.9180202 -15.046336 4.277186 -11.496405 -7.5957904 12.544576 -11.339636 9.896537 17.224201 -14.866707 5.5928617 -6.6085196 -2.135579 -10.693175 1.4415898 12.416508 -21.737276 1.0635611 -11.690314 -8.461815 -0.05577126 -25.795353 -8.312008 14.283554 2.4114552 19.828701 -14.1403675 -14.8003235 0.52292... |
161,557 | (+)-dihydromyricetin is an optically active form of dihydromyricetin having (2R,3R)-configuration. It has a role as a metabolite, an antioxidant and an antineoplastic agent. It is a secondary alpha-hydroxy ketone and a dihydromyricetin. It is an enantiomer of a (-)-dihydromyricetin. | -2.9696965 3.332661 -2.527241 -2.495261 0.39453784 -9.040646 -2.5703301 1.7773147 1.355011 1.3450975 6.575952 -8.175506 0.7284744 11.252243 7.7973228 2.0309842 6.4939265 -0.25818327 -13.394222 4.9176283 -2.8191574 -9.238773 0.7596904 -5.063006 1.6504228 0.9386375 1.3727367 8.922569 -1.6046163 -1.6113218 0.40650994 -2.4... |
25,058,086 | Jerantinine E is an indole alkaloid that is the 14-15-dihydro derivative of jerantinine A. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an indole alkaloid, an aromatic ether, a member of phen... | 5.129216 7.7597895 -1.1561459 -2.9744055 -4.263379 -4.385415 -9.528593 -3.4232852 -0.76624227 2.002565 10.140894 -7.9263425 1.975383 12.70405 2.935248 2.3168557 10.941771 3.2341516 -6.829238 6.6992292 -1.0676333 -0.9966463 -3.3961656 -4.811091 -3.5161748 -2.341931 -1.4857334 11.978377 -4.484015 -3.3273268 2.178757 -2.4... |
86,583,468 | (2E,6E,10E,14E)-omega-hydroxygeranylgeranate is a polyunsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (2E,6E,10E,14E)-omega-hydroxygeranylgeranic acid; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a methyl-branched fatty acid anion and a hydroxy polyuns... | 0.7815868 2.5948195 -0.4206035 -8.778296 -5.0993633 -4.2393594 -3.0538516 3.696736 -4.0549736 7.3759804 7.0890555 -4.958332 5.1345816 0.9843674 2.7264464 -6.5723863 3.663328 0.29431933 -10.2012415 -4.642834 -0.31692982 -5.7030697 -4.0047383 -9.457036 -3.8538914 -0.10009843 3.8624368 14.903155 -4.6341496 -6.73714 -2.320... |
5,283,203 | 8,9-EET is an EET obtained by formal epoxidation of the 8,9-double bond of arachidonic acid. It has a role as a mouse metabolite. It is a conjugate acid of an 8,9-EET(1-). | 3.0437431 6.003337 1.3352458 -3.8069794 -1.1027569 -5.784972 -3.9615176 2.4936466 -5.996316 6.8324947 8.689617 -6.12724 2.696184 1.2716689 1.7939363 -4.281168 4.2436028 4.444089 -11.570775 2.4944558 -1.3205345 -3.3453054 -1.6693734 -8.87101 -4.662967 5.838425 1.4803716 10.691779 -3.549014 -6.1309977 0.035991788 -4.7208... |
16,109,787 | 1alpha-acetoxy-2alpha-hydroxy-6beta,9beta,15-tribenzoyloxy-beta-dihydroagarofuran is a dihydroagarofuran sesquiterpenoid that consists of dihydroagarofuran substituted by a acetyloxy group at position 1, benzyloxy groups at positions 6, 9 and 15 and a hydroxy group at position 2. It is isolated from the roots of Microt... | 3.4948235 13.286103 -2.3885758 -8.01592 -5.0336494 -18.010162 -12.963882 5.245801 0.06245327 9.586911 11.04044 -3.2484653 -0.15711421 8.43241 6.908057 -3.4415402 13.60593 0.31986445 -20.931839 7.891002 -4.6899195 -11.683247 -5.830776 -5.713101 -6.155917 -5.6375275 -0.6970737 17.85894 -1.1341153 -13.869891 -1.7641716 -4... |
71,728,348 | (+)-vulgraon B is a sesquiterpene that is tricyclo[5.4.0.0(2,8)]undec-9-ene substituted by methyl groups at positions 2, 6, 6, and 9 as well as a methylidene group at position 11. It has a role as a metabolite. It is a bridged compound, a polycyclic olefin and a sesquiterpene. | 1.8504128 3.763821 -2.6081994 -0.012497932 -3.2331526 0.529565 -3.3229315 -0.16711892 0.2762158 6.0634522 5.3011723 -4.9565086 -0.6839257 9.725183 2.2684124 0.16973683 8.590101 -2.3903558 -5.71022 2.5585837 -2.1773264 -6.9564347 -5.514359 1.0019265 -4.935379 1.634104 -0.6761755 8.552524 0.7581296 -4.5290675 0.99942887 ... |
5,288,798 | (R)-mevalonate is a mevalonate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-mevalonic acid. It is an enantiomer of a (S)-mevalonate. | 0.8529395 -0.53975517 2.8406858 -1.3536334 -3.0808082 -1.9629745 0.9128608 1.9806652 -0.26726508 4.6297145 0.9292762 -0.73066425 -0.016717121 0.13630912 -0.38971984 -1.502375 4.068609 -0.7040839 -2.9690177 0.8155204 -3.5080354 -2.829564 -0.9727475 -4.92453 -2.301183 1.1043894 1.9715145 4.906762 -1.8938653 -2.2781541 -1... |
76,959,746 | 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid is a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoic acid in which the chiral centre has R configuration. It is an enantiomer of a 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid. | -1.142591 4.1113973 -4.0817194 -3.2084188 -3.372481 -2.2854068 -4.32257 2.5299084 0.7398441 0.11519553 2.879691 -6.601517 1.9098426 7.887425 1.9470983 -2.2244656 2.9305155 0.59168255 -8.143151 2.3110297 -2.9833083 -4.8741436 -0.018321447 -3.392473 -2.3725157 -1.416514 -1.239079 5.4818287 -3.0964842 -6.7808394 0.7418103... |
86,289,690 | Ascr#19 is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,11R)-11-hydroxydodec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a... | 1.296756 3.4328234 0.8294765 -4.697021 -1.28345 -8.760367 -1.7833763 2.516635 0.3812874 3.4931507 3.9192815 -5.8038573 -1.7218418 3.291586 0.9538145 -0.31142822 2.8383822 -0.37157875 -14.28695 4.7007847 -5.444454 -8.155796 -3.0785837 -8.554296 -5.7310514 4.003183 1.4261205 10.707181 -2.1629376 -4.8966613 1.5313988 -2.8... |
122,391,294 | (4aS,10bR)-noroxomaritidine(1+) is an organic cation obtained by protonation of the tertiary amino group of (4aS,10bR)-noroxomaritidine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (4aS,10bR)-noroxomaritidine. It is an enantiomer of a (4aR,10bS)-noroxomar... | 2.9692926 4.8764563 -1.6385152 -0.839888 -2.4443572 -5.477261 -7.8619347 -1.8106468 -0.35976917 4.0903144 7.1726236 -5.1077952 1.0629424 11.075829 5.6037846 1.7990886 7.084205 1.5879513 -5.9926467 5.266859 -3.1449857 -3.1534035 -2.9546723 -2.7139003 -0.9732621 0.10593116 -1.8671814 9.71293 -1.91164 -2.0852184 0.9659642... |
86,289,442 | Aclacinomycin Y zwitterion is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin Y. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent. It is a conjugate base of an aclacinomycin Y(1+). It is a tautome... | 1.1565968 11.481815 -5.8282375 -5.162781 -6.463698 -19.037394 -5.078066 1.1701231 7.6178646 8.901169 10.052833 -10.373541 -7.4911184 22.750935 9.015435 -1.46071 15.668105 -2.1185458 -34.68858 14.260416 -7.831072 -21.199924 -9.235698 -3.9588342 -6.970545 0.44686383 -3.6850655 19.61484 0.70578104 -12.7071085 3.5302722 -4... |
86,289,459 | 10(R)-HPO(6,8,12)TrE is a hydroperoxy fatty acid that is (6Z,8E,12Z)-octadecatrienoic acid in which the hydroperoxy group is located at the 10(R)-position. It derives from a gamma-linolenic acid. It is a conjugate acid of a 10(R)-HPO(6,8,12)TrE(1-). | 3.9358096 6.5799155 1.2209446 -5.4339104 -1.647395 -6.686247 -3.8890836 3.0030763 -7.211374 6.2412605 8.942621 -6.6919403 4.0814905 2.773707 1.9060948 -4.251699 4.049288 4.9047575 -11.54515 3.333507 -3.3072445 -3.5774415 -0.9303614 -9.595506 -4.8606143 5.640106 3.663971 12.0314045 -5.8272796 -5.963299 -1.6821027 -4.111... |
15,684 | 2,4-dichlorobenzyl alcohol is a member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 2 and 4 are replaced by chlorines. It has a role as an antiseptic drug. It is a member of benzyl alcohols and a dichlorobenzene. | -1.8835281 2.6198804 -0.9959776 -1.9248862 1.2276391 -2.410809 -5.317156 0.34987998 -1.132895 -0.65586483 2.9822216 -2.6730862 -0.2858066 3.4254425 1.0818903 0.43386096 1.2968109 0.13923776 -7.101666 2.798222 -3.233936 -2.4613814 0.4797105 -3.5511756 0.28206658 0.46333483 -1.0586927 3.8445592 -0.057843037 -1.6770185 -1... |
126,456,470 | (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoate is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a dihydroxydocosahexaenoate and an omega-hydroxy fatty ... | 5.29899 10.942156 2.8101292 -7.1793256 -4.115505 -7.1928964 -7.812939 1.7371215 -11.517161 9.664172 14.689551 -6.2290063 5.114931 3.6590753 2.8140388 -4.869685 7.120903 6.3150063 -14.295182 4.528819 -2.0144122 -3.4008904 -1.3986193 -10.068884 -7.426499 6.1278434 5.3698926 14.118644 -5.5930185 -7.4368525 -1.2557664 -6.7... |
44,597,554 | 15-O-desmethyl-(5Z)-7-oxozeaenol is a macrolide that is a 14-memebered macrocycle fused to a 1,3-dihydroxybenzene. Isolated from Fungi, it exhibits inhibitory activity against NF-kappaB. It has a role as a NF-kappaB inhibitor and a fungal metabolite. It is a macrolide, a member of resorcinols, a secondary alcohol and a... | 0.46993226 6.027705 -4.0987835 -0.7246233 -1.4299426 -9.144734 -7.773711 1.7436999 1.7050985 6.5822964 3.7062583 -5.057229 -0.48528683 13.229939 7.541569 1.4278516 7.261823 0.30187058 -13.095399 5.9181376 -5.2378373 -12.132675 -3.8857856 -3.077863 -1.0778248 1.6625029 0.1452812 9.243849 -0.038380563 -5.270987 0.4657551... |
13,991,616 | Deaminoneuraminic acid is a ketoaldonic acid obtained formally by deamination of neuraminic acid. Although not containing nitrogen it is regarded as being a member of the sialic acid family. | -0.9898673 6.400682 1.96028 -2.6035814 -4.522481 -10.018893 -0.81817514 -0.59829193 2.6509082 2.0987737 2.0609953 -3.3097079 -4.3503737 2.4378612 0.6295637 1.5828813 3.3180027 -2.3867896 -12.083664 5.957527 -3.6175404 -10.269189 -5.510295 -2.8749278 -3.1515796 2.483426 2.5650418 3.8583086 0.07369194 -4.7476697 1.871179... |
135,612,794 | Terbutylazine-desethyl-2-hydroxy is a diamino-1,3,5-triazine that is 1,3,5-triazin-2-ol substituted by an amino group at position 4 and a tert-butylamino group at position 6. It is metabolite of the herbicide terbutylazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl... | 0.16993639 2.4144363 -2.0969472 -1.2681754 -1.315523 -0.6740178 -2.5293963 3.0384312 0.7385102 2.718373 4.2611337 -3.222315 1.2619764 6.837018 0.81912476 -2.7198071 4.1890635 -0.031412978 -8.644506 1.4738972 -3.097794 -2.4851706 -1.1081016 -3.1336627 -4.6057806 -1.7911569 0.68627465 4.716309 -1.7107321 -2.0429132 1.265... |
5,460,131 | 4-oxocyclohexanecarboxylate is a 4-oxo monocarboxylic acid anion. It derives from a cyclohexanecarboxylate. It is a conjugate base of a 4-oxocyclohexanecarboxylic acid. | 3.4193976 2.6277366 -1.1604538 -1.4480178 -2.538834 -2.447463 -1.4481004 0.09210347 0.08281401 1.7126064 1.7160152 -0.9451739 -0.10474517 2.935772 -1.2704139 -0.5781251 2.9631546 0.20496225 -0.8327469 3.0593903 -3.544229 -1.697201 -3.7137017 -1.7986493 -1.8777528 0.11688483 0.46378055 4.761134 -0.31534103 -1.0360879 -0... |
56,927,772 | Mycinamicin VI(1+) is a mycinamicin cation that is the conjugate acid of mycinamicin VI, obtained by protnation of the tertiary amino group. | -1.3306051 8.718163 -4.0295825 1.646834 -0.929147 -20.313198 -7.2239614 0.4847492 9.535119 13.539462 1.8416746 -5.5630527 -10.012796 20.307295 9.998998 -1.5297132 10.496094 -6.52188 -33.42322 13.839559 -10.207144 -24.27495 -14.282921 -1.2791262 -9.117607 4.831749 -3.077251 12.789287 2.7349825 -14.972346 3.325539 -5.544... |
6,931,526 | Chlorfenac(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of chlorfenac. It has a role as a synthetic auxin and a herbicide. It is a conjugate base of a chlorfenac. | -0.6071956 2.772521 -2.018566 -2.7287378 0.6038228 -3.4081955 -4.814873 0.84261894 -0.58382213 -2.4884882 3.887603 -3.0661836 -0.82712406 2.3020453 -0.06952141 -0.17221254 1.9238374 -0.22877015 -7.4832134 2.785034 -5.36301 -3.734975 0.78841573 -4.7419624 0.88296384 0.7014277 -0.560175 4.5771494 0.7907771 -2.636874 -3.1... |
91,865,187 | 5'-GsCsCsGsAsGsGsTsCsCsAsTsGsTsCsGsTsAsCsGsC-3' is a phosphorothioate oligonucleotide consisting of seven deoxyguanosine, seven deoxycytidine, three deoxyadenosine and four thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence G-C-C-G-A-G-G-T-C-C-A-T-G-T-C-G-T-A-C-G-C. It has a role as an ant... | 83.02332 207.94441 -25.397156 5.0112653 61.249374 -207.84935 -65.96625 137.95688 126.46364 84.44589 125.463196 -170.9445 -8.475284 224.36424 38.58962 -27.087187 72.42419 -4.340036 -319.36893 168.06607 -109.47954 -104.58678 -189.95891 -69.63286 -133.14746 0.6215275 -33.867107 138.09521 -13.005552 -128.87277 20.773275 46... |
46,878,574 | (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA(4-) is tetraanion of (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate OH groups. It is a conjugate base of a (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-... | 13.951002 25.42913 5.304667 -11.287477 0.97624207 -33.379013 -8.408638 15.857757 8.678445 21.145159 21.636818 -21.858349 -5.277449 18.010223 6.9345856 -7.7267466 13.973642 -6.176975 -42.444218 18.798635 -30.017134 -28.687878 -26.753033 -17.85479 -27.320578 10.958232 7.989533 31.469728 -8.203456 -22.396736 0.51336914 -0... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.