anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@H]([C@@H](CC(=O)C(=O)O)O)O is a ketoaldonic acid comprising D-fuconic acid lacking the 3-hydroxy substituent and having a keto group at the 2-position. It is a ketoaldonic acid and a hexonic acid. It derives from a D-fuconic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-D-fuconate.
The molecule C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CC=1C=CC=CC1)[O-] C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CC=1C=CC=CC1)[O-] is A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Phe. Major species at pH 7.3. It has the role of human urinary metabolite . It is also related to or classified as peptide anion .
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-bisphosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate.
The molecule Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1 Nc1ccn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)c(=O)n1 is A 2'-deoxyribonucleoside 5'-triphosphate(4-) arising from deprotonation of the triphosphate OH groups of 2'-deoxycytidine 5'-triphosphate (dCTP); major species at pH 7.3. It is also related to or classified as 2'-deoxyribonucleoside 5'-triphosphate(4-)  .
The molecule [NH3+]CCCC[C@H]([NH3+])C(O)=O [NH3+]CCCC[C@H]([NH3+])C(O)=O is the L-enantiomer of lysinium(2+). It has the role of Saccharomyces cerevisiae metabolite . It has the role of plant metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of L-lysinium(1+) . It is also related to or classified as lysinium(2+)  .
The molecule CCCCCC/C=C\\CCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,13Z)-3-hydroxyicosenoic acid. It is a (R)-3-hydroxyacyl-CoA, a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (3R,13Z)-3-hydroxyicosenoyl-CoA(4-).
The molecule CONCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O CONCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]c1=O is A thiouridine that is 2-thiouridine bearing an additional methoxyaminomethyl substituent at position 5 on the thiouracil ring. It is also related to or classified as thiouridine .
The molecule C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)CCSC)O C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)CCSC)O is A dipeptide composed of L-glutamic acid and L-methionine joined by a peptide linkage. It has the role of human metabolite . Its functional parent is L-glutamic acid . Its functional parent is L-methionine . It is a conjugate acid of gamma-Glu-Met(1-) . It is also related to or classified as dipeptide  .
The molecule CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O is an L-tyrosine derivative that is the ethyl ester of N-acetyltyrosine.  It is also related to or classified as ethyl ester  .  It is also related to or classified as phenols  . It is also related to or classified as acetamides , L-tyrosine derivative .
The molecule C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)F is a pyrimidine ribonucleoside 5'-monophosphate having 5-fluorouracil as the pyrimidine component. It has a role as a drug metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate and an organofluorine compound. It derives from a uridine 5'-monophosphate.
The molecule CC(=C)[C@H](CC([C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)O)O is a tetracyclic triterpenoid that is dammarane with an exocyclic double bond at C-25 and substituent hydroxy groups at positions 3, 6, 12, 20, 22 and 24 (the 3beta,6alpha,12beta,24S stereoisomer). It is isolated from the leaves of Panax ginseng and exhibits cytotoxicity in the human hepatoma cell line, HepG2. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic triterpenoid, a hexol and a tertiary alcohol. It derives from a hydride of a dammarane.
The molecule O1C(C(O)C(O)C(O)C1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(OC5OC(C(O)C(O)C5O)CO)=CC3O)COC(=O)C O1C(C(O)C(O)C(O)C1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(OC5OC(C(O)C(O)C5O)CO)=CC3O)COC(=O)C is (3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}oxan-2-yl)methyl acetate. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C([C@@H](C(=O)[O-])[NH3+])SSC[C@@H](C(=O)[O-])[NH3+] is a cystine zwitterion. It is an enantiomer of a D-cystine zwitterion. It is a tautomer of a L-cystine.
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC is 1-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC is a phosphatidylethanolamine 32:0 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine. It is a tautomer of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine.
The molecule CC(CC(=O)[O-])N CC(CC(=O)[O-])N is A branched-chain amino-acid anion that is the conjugate base of 3-aminobutyric acid, obtained by deprotonation of the carboxy group. It is also related to or classified as branched-chain amino-acid anion .
The molecule OC(=O)C(CCCC(C)C)C OC(=O)C(CCCC(C)C)C is A methyl-branched chain fatty acid that is heptanoic acid substituted by a methyl group at positions 2 and 6. It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of 2,6-dimethylheptanoate . It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as methyl-branched fatty acid .
The molecule S(=O)(=O)(O[C@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](COC(=O)C)N=C(N3C1)N)O S(=O)(=O)(O[C@H]1C(O)(O)[C@]23NC(N)=N[C@H]2[C@H](COC(=O)C)N=C(N3C1)N)O is [(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-sulooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl acetate. It has the role of marine metabolite . It is also related to or classified as organic heterotricyclic compound .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3 C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3 is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule S([C@]1(NC(=O)[C@H](C)NC1=O)CC=2C3=C(C=CC=C3)NC2)C S([C@]1(NC(=O)[C@H](C)NC1=O)CC=2C3=C(C=CC=C3)NC2)C is Pseudellone D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC1=C(C(=CC2=C(C(=C(N2)O)C)CCC(=O)O)NC1=CC3=NC(=O)C(=C3C)C=C)CCC(=O)O is a tripyrrole that is an oxidized metabolite of bilirubin, in which methyl groups are present at positions 3, 7 and 13 with a vinyl group at position 2. It derives from a hydride of a tripyrrin.
The molecule O1[C@@H](OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)C(O)[C@@H](O)[C@@H]2O)[C@@H](O)C(OC(=O)C)[C@@H](OC(=O)C)C1C O1[C@@H](OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)C(O)[C@@H](O)[C@@H]2O)[C@@H](O)C(OC(=O)C)[C@@H](OC(=O)C)C1C is Quercetin 3-(3'',4''-diacetylrhamnosyl)-(1->6)-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule O1C(CCC=2C(C=3C=4CCC(OC4C(O)=C(OC)C3)C=5C=C(OC)C(OC)=C(O)C5)=CC(OC)=C(O)C12)C6=CC(OC)=C(OC)C(OC)=C6 O1C(CCC=2C(C=3C=4CCC(OC4C(O)=C(OC)C3)C=5C=C(OC)C(OC)=C(O)C5)=CC(OC)=C(O)C12)C6=CC(OC)=C(OC)C(OC)=C6 is 2-(3-Hydroxy-4,5-dimethoxyphenyl)-5-[8-hydroxy-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule [NH2+](CC([O-])=O)CCNCC([O-])=O [NH2+](CC([O-])=O)CCNCC([O-])=O is A dicarboxylic acid anion that is the conjugate base of ethylenediaminediacetic acid. It is also related to or classified as dicarboxylic acid anion .
The molecule C(CN=C(N)N)[C@@H]([C@@H](C(=O)O)N)O is a hydroxy-L-arginine in which the hydroxy group is located at position 3 (the 3S-diastereomer). It is a hydroxy-L-arginine, a secondary alcohol and a member of guanidines. It is a conjugate base of a (3S)-3-hydroxy-L-arginine(1+).
The molecule C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=C(CC3=C1NC(=O)NC3=O)C=CC(=C2)O)O)O)O is the 1,5-dihydro derivative of coenzyme F420-6. Species of coenzyme F420(red.) specific to Mycobacterium tuberculosis. It is a member of pyrimidoquinolines, a ribitol phosphate and an oligopeptide. It derives from a coenzyme F420-6.
The molecule C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CCSC)[O-] C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CCSC)[O-] is A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Met. Major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as peptide anion .
The molecule CCCCCCCC/C=C\\CCCCCCCCCC(=O)O is an icosenoic acid having a cis- double bond at position 11. It has a role as a plant metabolite and a human metabolite. It is a conjugate acid of a gondoate.
The molecule C12=C(NC=C1C([H])=O)C=CC=C2 C12=C(NC=C1C([H])=O)C=CC=C2 is A heteroarenecarbaldehyde that is indole in which the hydrogen at position 3 has been replaced by a formyl group. It has the role of marine metabolite . It has the role of plant metabolite . It has the role of human xenobiotic metabolite . It has the role of bacterial metabolite . It is also related to or classified as indoles , indole alkaloid , heteroarenecarbaldehyde .
The molecule OC(=O)CC1(OC(=O)C=C1)C(O)=O OC(=O)CC1(OC(=O)C=C1)C(O)=O is A 5-oxo-2-furylacetic acid having a carboxy group at the 2-position. It is a conjugate acid of 2-(carboxylatomethyl)-5-oxo-2,5-dihydro-2-furoate(2-) . It is also related to or classified as 5-oxo-2-furylacetic acid , furoic acid .
The molecule O=C1C=2O[C@@H]([C@H](O)[C@@H](C2C(=O)C3=C1C=CC(=C3)O)O)C O=C1C=2O[C@@H]([C@H](O)[C@@H](C2C(=O)C3=C1C=CC(=C3)O)O)C is Acaromycin A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule Oc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc([O-])cc2o1 Oc1cc(cc(O)c1O)-c1cc(=O)c2c(O)cc([O-])cc2o1 is the conjugate base of tricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .
The molecule [Hg] [Hg] is elemental mercury of oxidation state zero. It has the role of neurotoxin . It is also related to or classified as elemental mercury .
The molecule C1=CC=C(C=C1)C(=O)/C=C/S(=O)(=O)C2=CC=CC=C2 is a sulfone that is 1-phenyl-2-propenone with a phenylsulfonyl group at position 3. It has a role as a metabolite. It is a sulfone, an enone and an aromatic ketone.
The molecule CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO is an ultra-long-chain primary fatty alcohol that is tetratriacontan-1-ol substituted by a methyl group at position 32. It derives from a tetratriacontan-1-ol.
The molecule C[C@]12CCC[C@]3([C@@H]1[C@](C(=O)C4=CC5=C(C=CC(=C5C=C43)O)O)(OC2)O)C is an organic heteropentacyclic compound comprising (2aS,5aR,8aR,8bS)-8a-hydroxy-2a,5a-dimethyldecahydro-8H-naphtho[1,8-bc]furan-8-one ortho-fused to C-6 and C-7 of naphthalene-1,4-diol. An antiplasmodial drug isolated from New Caledonian deep water sponge. It has a role as a metabolite and an antiplasmodial drug. It is a cyclic ketone, an organic heteropentacyclic compound, a cyclic hemiketal and a polyphenol. It derives from a naphthalene-1,4-diol.
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CNC is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC=C(C=C1)CC2=NC(=CN=C2NC(=O)CC3=CC=C(C=C3)OS(=O)(=O)O)C4=CC=C(C=C4)OS(=O)(=O)O is a member of the class of pyrazines in which the pyrazine ring is substituted at positions 2, 3, and 5 by [4-(sulfooxy)phenyl]acetamido, benzyl, and 4-(sulfooxy)phenyl groups, respectively. It has a role as a member of oxidized luciferins. It is an aryl sulfate and a member of pyrazines. It is a conjugate acid of an oxidized Watasenia luciferin(2-).
The molecule O(C(=O)CCC/C=C/CCCCCCCC)[C@H](CC([O-])=O)C[N+](C)(C)C O(C(=O)CCC/C=C/CCCCCCCC)[C@H](CC([O-])=O)C[N+](C)(C)C is an O-tetradecenoyl-L-carnitine obtained by formal condensation of the carboxy group of (5E)-tetradecenoic acid with the hydroxy group of L-carnitine. It has the role of rat metabolite . It is also related to or classified as O-tetradecenoyl-L-carnitine  .
The molecule C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC[C@H]1CCC[C@H](CC[C@@H]([C@H](C(=O)NCCC1)C)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)N)O)C is a lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, methyl groups at position 3 and 7 and a 3-amino-3,6-dideoxy-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,7R,11S stereoisomer). It is isolated from the fermentation broth of an unidentified actinomycete species and exhibits potent inhibitory activity against influenza A virus. It has a role as an antimicrobial agent, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a metabolite. It is an aminoglycoside, a lactam and a macrocycle.
The molecule [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2CC=C)C(=O)N(CCCN(C)C)C(=O)NCC is an N-acylurea that is (8R)-ergoline-8-carboxamide in which the hydrogen attached to the piperidine nitrogen (position 6) is substituted by an allyl group and the hydrogens attached to the carboxamide nitrogen are substituted by a 3-(dimethylamino)propyl group and an N-ethylcarbamoyl group. A dopamine D2 receptor agonist, cabergoline is used in the management of Parkinson's disease and of disorders associated with hyperprolactinaemia. It has the role of antineoplastic agent . It has the role of antiparkinson drug . It has the role of dopamine agonist . It is also related to or classified as N-acylurea .
The molecule O1C=2C3=C(OC(C=C3)(C)C)C=C(O)C2C(=O)C=4C(OC5=C(C14)C=CC(O)=C5)C=C(C)C O1C=2C3=C(OC(C=C3)(C)C)C=C(O)C2C(=O)C=4C(OC5=C(C14)C=CC(O)=C5)C=C(C)C is an extended flavonoid that is cyclomulberrin in which the hydroxy group at position 10 has undergone oxidative cyclisation to position 3 of the 3-methylbut-2-en-1-yl substituent, with migration of the double bond into conjugation with the aromatic ring. It is a moderate inhibitor of acetylcholinesterase (IC50 = 16.2 - 36.6 muM), and a  strong inhibitor of platelet-activating factor (PAF; 1-O-alkyl-2-acetyl-sn-glycero-3-phosphocholine) induced platelet aggregation. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of platelet aggregation inhibitor . It has the role of EC 1.14.18.1 (tyrosinase) inhibitor . It has the role of plant metabolite . Its functional parent is cyclomulberrin . It is also related to or classified as polyphenol , organic heteropentacyclic compound , cyclic ketone , extended flavonoid .
The molecule CCCCCCCCCCCCCC(O)=O CCCCCCCCCCCCCC(O)=O is A straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat. It has the role of human metabolite . It has the role of EC 3.1.1.1 (carboxylesterase) inhibitor . It has the role of Daphnia magna metabolite . It has the role of algal metabolite . It is a conjugate acid of tetradecanoate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .
The molecule COC1=NSN=C1NS(=O)(=O)C2=CC=C(C=C2)N is a sulfonamide obtained by formal condensation of the sulfo group of 4-aminobenzenesulfonic acid with the amino group of 4-methoxy-1,2,5-thiadiazol-3-amine. It is a sulfonamide antibiotic, a member of thiadiazoles, an aromatic ether and a substituted aniline. It derives from a hydride of a 1,2,5-thiadiazole.
The molecule [H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co++])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O [H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co++])=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O is cob(III)yrinic acid a,c diamide. It is also related to or classified as cobyrinic acid a,c diamide .
The molecule C1=CC=C2C(=C1)C(=CN2)C(C(C3=CNC4=CC=CC=C43)C(=N)C(=O)O)C(=N)C(=O)O is a zwitterion that is derived from 2,5-diimino-3,4-bis(indol-3-yl)hexanedioic acid by deprotonation of both carboxylic acid groups and protonation of both amino groups; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a 2,5-diimino-3,4-bis(indol-3-yl)hexanedioic acid.
The molecule CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C is dianion arising from deprotonation of the phosphate group of 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phosphate. It is also related to or classified as 2,3-bis-O-(geranylgeranyl)-sn-glycerol 1-phospholipid anion  . It is also related to or classified as organophosphate oxoanion .
The molecule C(CC(=O)[O-])/C(=C/C(=O)[O-])/C(=O)[O-] is tricarboxylate anion of but-1-ene-1,2,4-tricarboxylic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a but-1-ene-1,2,4-tricarboxylic acid.
The molecule [H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C [H][C@@]12C[C@H](C)[C@](O)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C is A 3-oxo-Delta(1),Delta(4)-steroid that is 16beta-methylpregna-1,4-diene-3,20-dione bearing hydroxy groups at the 11beta and 17alpha positions, fluorine at position 9, and a chlorine substituent at position 21. It is used as its 17alpha-propionate ester to treat various skin disorders, including exzema and psoriasis. It has the role of SMO receptor agonist . It has the role of anti-inflammatory drug . It is also related to or classified as tertiary alpha-hydroxy ketone  .   It is also related to or classified as 11beta-hydroxy steroid  .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 20-oxo steroid , fluorinated steroid , chlorinated steroid .
The molecule CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pentadecanoic acid. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a nonadecanoic acid. It is a conjugate acid of a nonadecanoyl-CoA(4-).
The molecule O1[C@H]([C@@H](O)C(O)C(O)[C@@H]1OC=2C(C=3OC4=C(C(=O)C3)C(O)=CC(OC)=C4OC)=C(O)C=CC2)C(O)=O O1[C@H]([C@@H](O)C(O)C(O)[C@@H]1OC=2C(C=3OC4=C(C(=O)C3)C(O)=CC(OC)=C4OC)=C(O)C=CC2)C(O)=O is 5,2',6'-Trihydroxy-7,8-dimethoxyflavone 2'-glucuronide. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule O1[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H](O)[C@H]1CO O1[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H](O)[C@H]1CO is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose and D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is N-acetyl-beta-D-galactosamine . Its functional parent is D-galactopyranose . It is also related to or classified as acetamides , amino disaccharide .
The molecule OC[C@@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O OC[C@@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O is dianion of alpha-L-galactose 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has the role of fundamental metabolite . It is also related to or classified as L-galactose 1-phosphate(2-)  .
The molecule C=1C=2C(C=CC1)=C(C3=C(C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)O)O)O)COC=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O C=1C=2C(C=CC1)=C(C3=C(C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)O)O)O)COC=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O is A naphthopyran that is 1H-naphtho[2,3-c]pyran-5,10-diol in which the hydroxy group at position 5 (furthest from the pyran oxygen) has been converted to the corresponding beta-D-glucoside, while that at position 10 has been converted to the corresponding 6-deoxy-beta-D-glucopyranoside (beta-D-quinovoside). It was isolated from the flowered aerial parts of the annual plant Mitracarpus scaber. It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as naphthopyran .
The molecule CCCCCCCCC/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z)-hexadecenoic acid. It is a hexadecenoyl-CoA, a sapienoyl bioconjugate and an 11,12-saturated fatty acyl-CoA. It derives from a sapienic acid. It is a conjugate acid of a (6Z)-hexadecenoyl-CoA(4-).
The molecule O1C(C(O)C(O)C(O)C1OC=2C(C3OC=4C(C(=O)C3)=C(O)C=C(OC)C4)=CC=CC2)CO O1C(C(O)C(O)C(O)C1OC=2C(C3OC=4C(C(=O)C3)=C(O)C=C(OC)C4)=CC=CC2)CO is Haplanthin. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule [H]\C(C)=C1/CN(C)[C@]2([H])Cc3c(CC[C@]1([H])[C@]2([H])C)[nH]c1ccccc31 [H]\C(C)=C1/CN(C)[C@]2([H])Cc3c(CC[C@]1([H])[C@]2([H])C)[nH]c1ccccc31 is vobasan. It is also related to or classified as indole alkaloid fundamental parent , indole alkaloid .