mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1CC(=O)O[C@@H]1C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of (S)-alpha-hydroxyglutaric acid-gamma-lactone, obatined by deprotonation of the carboxy group. It derives from a (S)-2-hydroxyglutarate(2-). It is a conjugate base of a (S)-alpha-hydroxyglutaric acid-gamma-lactone.
The molecule <smiles>[H][C@]1(C[C@H](N(C1)C(=O)CP(=O)(CCCCc1ccccc1)OC(OC(=O)CC)C(C)C)C([O-])=O)C1CCCCC1</smiles> is the anion formed by deprotonating fosinopril at the carboxyl proton. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@H]([C@]4([C@H]2CCC5=C4C(=O)OC5)C)O)(CC[C@@H](C3(C)C)O)C</smiles> is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a scalarane sesterterpenoid, a terpene lactone, an organic heteropentacyclic compound, a gamma-lactone and a secondary alcohol.
The molecule <smiles>CCCCCCC(CCCCCC)O</smiles> is a secondary alcohol that s tridecane substituted by a hydroxy group at position 7. It has a role as a plant metabolite. It derives from a hydride of a tridecane.
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)[C@]([C@]3(CCC(=O)O)O)(C)O)CCC(=O)O.[Fe]</smiles> is a metallochlorin that is ferroheme b which is cis-dihydroxylated at positions 5 and 6. It has a role as a cofactor. It is a dicarboxylic acid, a ferroheme, a metallochlorin, a tertiary alcohol and a diol. It derives from a ferroheme b. It is a conjugate acid of a heme d cis-diol(2-).
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from Brassica nigra. It has a role as a plant metabolite. It is a quercetin O-glycoside, a tetrahydroxyflavone and a disaccharide derivative.
The molecule <smiles>O(C1C(OC2OC(C(O)C(O)C2N)CN)C(NC(=O)C)CC(N)C1O)[C@@H]3O[C@@H]([C@@H](OC4OC(C(O)C(O)C4N)CN)[C@H]3O)CO</smiles> is N3'-Acetylneomycin. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=CN=CC=C3)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CN=C1)C(=O)N[C@@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is N-[(2S,3R,6S)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a fully saturated beta-D-mannose polyisoprenoid phosphoglycolipid (C27 chain-length) obtained from Mycobacterium tuberculosis. It is a glycophospholipid and a mannose phosphate.
The molecule <smiles>C1=CC=C(C=C1)CC[NH3+]</smiles> is the cation obtained by protonation of the amino group of 2-phenylethylamine. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate acid of a 2-phenylethylamine.
The molecule <smiles>OC[C@H](O)COP(O)(O)=O</smiles> is an optically active glycerol 1-phosphate having (S)-configuration. It has the role of archaeal metabolite. It is a conjugate acid of sn-glycerol 1-phosphate(2-). It is also related to or classified as glycerol 1-phosphate . It is also related to or classified as sn-glycerol 1-phosphates.
The molecule <smiles>CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phospholipid that is the hexadecyl monoester of phosphocholine. It has a role as an antineoplastic agent, an antiprotozoal drug, an antifungal agent, an immunomodulator, an anti-inflammatory agent, an apoptosis inducer, a protein kinase inhibitor and an anticoronaviral agent. It is a member of phosphocholines and a phospholipid.
The molecule <smiles>C=CCC1=CC2=C(C=C1)OCO2</smiles> is a member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted by an allyl group at position 5. It is found in several plants, including black pepper, cinnamon and nutmeg, and is present in several essential oils, notably that of sassafras. It has insecticidal properties and has been used as a topical antiseptic. Although not thought to pose a significant carcinogenic risk to humans, findings of weak carcinogenicity in rats have resulted in the banning of its (previously widespread) use in perfumes and soaps, and as a food additive. It has a role as a plant metabolite, a flavouring agent, an insecticide and a metabolite.
The molecule <smiles>CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylbut-2-enoic acid. It has the role of mouse metabolite. Its functional parent is but-2-enoyl-CoA. Its functional parent is 3-methylbut-2-enoic acid. It is a conjugate acid of 3-methylbut-2-enoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA, 2-enoyl-CoA, methyl-branched fatty acyl-CoA, short-chain fatty acyl-CoA.
The molecule <smiles>CC(C)CC=O</smiles> is A methylbutanal that is butanal substituted by a methyl group at position 3. It occurs as a volatile constituent in olives. It has the role of volatile oil component. It has the role of flavouring agent. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It is also related to or classified as methylbutanal.
The molecule <smiles>Oc1cccc(O)c1CC([O-])=O</smiles> is A dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group. Its functional parent is acetate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>N1([C@@H](CCC1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(N2[C@@H](CCC2)C(=O)N[C@@H]([C@H](CC)C)C(O)=O)=O)C(C)C)C([C@H](CC3=CC=C(C=C3)O)N)=O</smiles> is A six amino acid oligopeptide fragment of the human milk protein, beta-casein. It has the role of human metabolite. It is a conjugate acid of neocasomorphin(1-). It is also related to or classified as oligopeptide .
The molecule <smiles>C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)[C@@H]6[C@@H]([C@@H]([C@H]([C@@](O6)([C@H](C)C(=O)O)O)C)OC)C)C)O)C)C)C)(C)O)C</smiles> is a polyether antibiotic produced by a strain of Streptomyces mutabilis NRRL 8088. It has a role as a bacterial metabolite and an ionophore. It is a polyether antibiotic, a spiroketal, a 3-hydroxy monocarboxylic acid, a cyclic hemiketal and a member of oxolanes. It is a conjugate acid of a mutalomycin(1-).
The molecule <smiles>Nc1nc2[nH]cc(C[NH3+])c2c(=O)[nH]1</smiles> is conjugate acid of 7-aminomethyl-7-deazaguanine. It is a conjugate acid of 7-aminomethyl-7-deazaguanine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CC(C)(C)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of pivalic acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC(C)CCCCCCCCCCCCO</smiles> is a long-chain fatty alcohol that is tetradecan-1-ol bearing a methyl substituent at position 13. It is a long-chain primary fatty alcohol and a fatty alcohol 15:0.
The molecule <smiles>CC1=C(C(=C(N=C1C(=O)O)C2=NC3=C(C=C2)C(=O)C(=C(C3=O)N)OC)N)C4=C(C(=C(C=C4)OC)OC)O</smiles> is complex cytotoxic antibiotic obtained from Streptomyces flocculus or S. rufochronmogenus. It is used in advanced carcinoma and causes leukopenia. It has a role as an antimicrobial agent and an antineoplastic agent. It is a quinolone and a member of pyridines.
The molecule <smiles>CC1CCC(C(O)C1)C(C)(C)O</smiles> is A p-menthane monoterpenoid in which p-menthane carries hydroxy groups at C-3 and C-8. It is also related to or classified as p-menthane monoterpenoid.
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)C4=CC=CC=N4)CO</smiles> is (2R,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)O[C@@H]1[C@@H]([C@H](OC1O)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 2''-O-acetyl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-acetyl-ADP-D-ribose.
The molecule <smiles>CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C</smiles> is an iminium ion that is malachite green cation in which the hydrogen at the para- psition of the monosubstituted phenyl group is replaced by a dimethylamino group. It has a role as an antibacterial agent and an antifungal agent.
The molecule <smiles>C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O</smiles> is a heterobicyclic compound that is trandolapril in which the ethyl ester group has been hydrolysed to the corresponding acid group. It is the active metabolite of the prodrug trandolapril. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a drug metabolite. It is an organic heterobicyclic compound, a dipeptide, a secondary amino compound, a tertiary carboxamide and a dicarboxylic acid.
The molecule <smiles>COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)O)OC)O)OC)/C=C/C=O</smiles> is a lignan isolated from the seeds of Crataegus pinnatifida. It has a role as a plant metabolite. It is a member of benzofurans, a dimethoxybenzene, a primary alcohol, an aldehyde and a lignan.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(C[C@H]([C@@]8([C@H]7CC(CC8)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)C)C(=O)O)O)O)O)O)O)O</smiles> is a triterpenoid saponin that has 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 carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
The molecule <smiles>CP(O)([O-])=O</smiles> is an organophosphonate oxoanion that is the conjugate base of methylphosphonic acid, obtained by deprotonation of one of the two phosphonate OH groups. It is a conjugate acid of methylphosphonate(2-). It is also related to or classified as organophosphonate oxoanion.
The molecule <smiles>Oc1cc(=O)c(O)cc2C(=O)OC(=O)c12</smiles> is stipitatonic acid. It is a conjugate acid of stipitaton-4-olate. It is also related to or classified as cyclic dicarboxylic anhydride, cycloheptafuran.
The molecule <smiles>OC(=O)Cc1cccc(O)c1</smiles> is A monocarboxylic acid that is phenylacetic acid in which the hydrogen at position 3 on the benzene ring is replaced by a hydroxy group. It has the role of human xenobiotic metabolite. Its functional parent is acetic acid. It is a conjugate acid of 3-hydroxyphenylacetate.  It is also related to or classified as phenols . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(C)C</smiles> is a steroid ester obtained by the formal condensation of the hydroxy group of beta-sitosterol with acetic acid. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite and a plant metabolite. It is an acetate ester and a steroid ester. It derives from a sitosterol. It derives from a hydride of a stigmastane.
The molecule <smiles>CC(=CC(=O)O)C</smiles> is a methyl-branched fatty acid that is but-2-enoic acid bearing a methyl substituent at position 3. It has a role as a plant metabolite. It is a monounsaturated fatty acid, a short-chain fatty acid, a methyl-branched fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a 2-butenoic acid.
The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)([O-])[O-]</smiles> is a thiamine phosphate. It has a role as a human metabolite. It is a conjugate base of a thiamine(1+) monophosphate(1-).
The molecule <smiles>CCNC(=O)[C@H](C)OC(=O)NC1=CC=CC=C1</smiles> is a carbamate ester obtained by the formal condensation of phenylcarbamic acid with the hydroxy group of N-ethyl-2-hydroxypropanamide. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a carbamate ester and a monocarboxylic acid amide. It derives from a phenylcarbamic acid.
The molecule <smiles>CC(C)C1CCC(=C)C=C1</smiles> is one of a pair of phellandrene cyclic monoterpene double-bond isomers in which one double bond is exocyclic (cf. alpha-phellandrene, where both of them are endoocyclic). It has the role of plant metabolite. It is also related to or classified as phellandrene.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-chloro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCC(/C=C/C(C(C/C=C\\C/C=C\\CCCC(=O)[O-])O)O)O</smiles> is a trihydroxyicosatrienoate that is the conjugate base of 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11,12,15-trihydroxy-(5Z,8Z,13E)-icosatrienoic acid.
The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)O)C)O</smiles> is an androstane sulfate that is 5alpha-androstan-3alpha,17beta-diol in which the hydroxy hydrogen at position 17 has been replaced by a sulfo group. It is an androstane sulfate and a 3alpha-hydroxy steroid. It is a conjugate acid of a (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate(1-).
The molecule <smiles>CCC[C@H](C)OC(=O)/C=C/C1=CC(=C(C=C1)O)O</smiles> is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with 2-pentanol. Isolated from the leaves of Piper sanguineispicum, it has been shown to exhibit antileishmanial activity. It has a role as a plant metabolite and an antileishmanial agent. It derives from a pentan-2-ol.
The molecule <smiles>CCOc1nc2cccc(C(O)=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1</smiles> is A benzimidazolecarboxylic acid that is 1H-benzimidazole-7-carboxylic acid substituted by an ethoxy group at position 2 and a ({2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl}methyl) group at position 1. It is a angiotensin receptor antagonist used for the treatment of hypertension. It has the role of antihypertensive agent. It has the role of xenobiotic. It has the role of angiotensin receptor antagonist. It has the role of environmental contaminant. It is a conjugate acid of candesartan(2-). It is also related to or classified as benzimidazolecarboxylic acid, biphenylyltetrazole.
The molecule <smiles>CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N</smiles> is A  methylbutanoyl-CoA is the S-isovaleryl derivative of coenzyme A. It has the role of mouse metabolite. Its functional parent is butyryl-CoA. Its functional parent is isovaleric acid. It is a conjugate acid of isovaleryl-CoA(4-). It is also related to or classified as methylbutanoyl-CoA, short-chain fatty acyl-CoA.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 3-fluoro-N-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN(C/C=C(\\C2=O)/COC(=O)[C@]1(C)O)C)([C@@H](C)O)O</smiles> is a pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has a role as a Jacobaea metabolite. It is an enone, a macrocyclic lactone, an organic heterobicyclic compound, a pyrrolizine alkaloid, a tertiary amino compound and a triol.
The molecule <smiles>NCc1c[nH]c2nc(N)[nH]c(=O)c12</smiles> is A pyrrolopyrimidine that is 7-deazaguanine bearing an aminomethyl substituent at the 7 position. It is also related to or classified as pyrrolopyrimidine.
The molecule <smiles>C(CO)O</smiles> is a 1,2-glycol compound produced via reaction of ethylene oxide with water. It has a role as a metabolite, a toxin, a solvent and a mouse metabolite. It is a glycol and an ethanediol.
The molecule <smiles>C[C@@H]([C@H](C(=O)O)O)C(=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</smiles> is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-erythro-3-methylmalic acid. It is a conjugate acid of a L-erythro-3-methylmalyl-CoA(5-).
The molecule <smiles>C\C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C1=CC=C(C)C=C1)=C/C(O)=O</smiles> is A retinoid that is all-trans-retinoic acid in which the methyl group at position 9 is replaced by a 4-methylphenyl group. It is an inhibitor of activator protein-1 which exhibits antitumour effects in vivo. It has the role of antineoplastic agent. It has the role of AP-1 antagonist. Its functional parent is all-trans-retinoic acid. It is also related to or classified as retinoid . It is also related to or classified as toluenes, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CC(C)CCO</smiles> is an primary alcohol that is butan-1-ol in which a hydrogen at position 3 has been replaced by a methyl group. It has the role of antifungal agent. It has the role of Saccharomyces cerevisiae metabolite. It has the role of xenobiotic metabolite.  It is also related to or classified as primary alcohol . It is also related to or classified as volatile organic compound, alkyl alcohol.
The molecule <smiles>OC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc3CCCN4CCCc(c34)c2[o+]c2c3CCCN4CCCc(cc12)c34</smiles> is an X-rhodamine compound having a carboxy substituent at the 5-position. It has the role of fluorochrome. It is also related to or classified as organic heteroheptacyclic compound.
The molecule <smiles>[H]C(=O)CCC(O)=O</smiles> is succinic semialdehyde. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of 4-oxobutanoate. It is also related to or classified as aldehydic acid.
The molecule <smiles>CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of butyric acid. It has a role as a mouse metabolite. It derives from a butyric acid. It is a conjugate acid of a S-butyryl-4'-phosphopantetheine(2-).
The molecule <smiles>CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O</smiles> is a member of the class of bryostatins that is (17E)-2-oxooxacyclohexacos-17-ene which is substituted by hydroxy groups at positions 4, 10, and 20; an acetoxy group at position 8; methyl groups at positions 9, 9, 18, and 19; 2-methoxy-2-oxoethylidene groups at positions 14 and 24; an (E,E)-octa-2,4-dienoyloxy group at position 21; and with oxygen bridges linking positions 6 to 10, 12 to 16, and 20 to 24. It is one of the most abundant member of the class of bryostatins. It has a role as a marine metabolite, a protein kinase C agonist, an alpha-secretase activator, an antineoplastic agent and an anti-HIV-1 agent. It is a member of bryostatins, an acetate ester, a methyl ester, an enoate ester, a cyclic hemiketal, an organic heterotetracyclic compound and a secondary alcohol.
The molecule <smiles>C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)O)Cl</smiles> is a member of the class of hydroxybiphenyls that is biphenyl-4-ol with chlorine atoms substituted at positions 2 and 6. It has a role as a metabolite. It is a member of hydroxybiphenyls and a dichlorobenzene. It derives from a biphenyl-4-ol.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3</smiles> is N-[(5R,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/24:1(15Z)). It has a role as a mouse metabolite.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(=[N-])=[N-].[Ca+2]</smiles> is the calcium salt of cyanamide, formed when calcium carbide reacts with nitrogen It has a role as a fertilizer. It contains a cyanamide(2-).
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OS(=O)(=O)[O-])O)OS(=O)(=O)[O-])OS(=O)(=O)[O-])O</smiles> is trianion of quercetin 3,3',7-trissulfate arising from deprotonation of the three sulfate OH groups. It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a quercetin 3,3',7-trissulfate. It is a conjugate acid of a quercetin 3,3',7-trissulfate(4-).
The molecule <smiles>CCC/C=C/CC(C)CCC</smiles> is an alkene that is (4E)-dec-4-ene with a methyl group at position 7. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
The molecule <smiles>Cc1nc2ccccc2o1</smiles> is A member of the class of 1,3-benzoxazoles that is 1,3-benzoxazole substituted by a methyl group at position 2. It has the role of flavouring agent. It has the role of fluorochrome. It is also related to or classified as 1,3-benzoxazoles.
The molecule <smiles>Cc1cccc(O)c1O</smiles> is A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as methylcatechol.
The molecule <smiles>C[C@H]1CC/C=C(\\CC2=C1CC(C2)(C)C)/C</smiles> is a bicyclic sesquiterpene with formula C15H24 which is biosynthesised from farnesyl diphosphate by a diterpene cyclase enzyme from Dictyostelium discoideum. It is a sesquiterpene, a carbobicyclic compound and a polycyclic olefin.