mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CSC[C@H]([C@H](C(=O)COP(=O)([O-])[O-])O)O</smiles> is dianion of S-methyl-5-thio-D-ribulose 1-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a S-methyl-5-thio-D-ribulose 1-phosphate.
The molecule <smiles>C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C</smiles> is A quaternary ammonium ion that is the bis-choline ester of succinic acid. It has the role of muscle relaxant. It has the role of neuromuscular agent. It has the role of drug allergen. It is also related to or classified as quaternary ammonium ion . It is also related to or classified as succinate ester.
The molecule <smiles>[H][C@@]12CC(=O)C=C(C(O)=O)[C@@]1(C)CC[C@@H](COC(=O)c1ccccc1)[C@@]2(C)CCc1ccoc1</smiles> is 15,16-epoxy-8alpha-(benzoyloxy)methyl-2-oxocleroda-3,13(16),14-trien-18-oic acid, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CCCCCCCC\C=C/CCCC(=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 (5Z)-tetradecenoic acid. Its functional parent is cis-tetradec-5-enoic acid. It is a conjugate acid of (5Z)-tetradecenoyl-CoA(4-).  It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA.
The molecule <smiles>[NH3+]CCCC[NH2+]CC[C@H]([NH3+])C([O-])=O</smiles> is the alpha-amino-acid cation formed from carboxyspermidine by zwitterion formation between the carboxy and alpha-amino groups and protonation of the nitrogen atoms at positions 5 and 10; the major structure of carboxyspermidine at pH 7.3. It is a conjugate acid of carboxyspermidine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC[C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O)O)O)O)O)O)O</smiles> is a glycoside composed of two beta-D-galactosyl residues and one galactitol unit all joined via (1->6)-linkages. It derives from a galactitol.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)O)CO)O)CO)CO)O)O</smiles> is a linear amino trisaccharide comprising alpha-D-galactose at the reducing end having a N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has a role as an epitope.
The molecule <smiles>[H][C@@]12C[C@@H](O)C=C(C(O)=O)[C@@]1(C)CC[C@@H](COC(=O)c1ccccc1)[C@@]2(C)CCc1ccoc1</smiles> is 15,16-epoxy-8alpha-(benzoyloxy)methyl-2R-hydroxycleroda-3,13(16),14-trien-18-oic acid, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>NCCSC[C@H](N)C(O)=O</smiles> is A cysteine derivative that is the S-(2-aminoethyl) analogue of L-cysteine; reported to have cytotoxic effects. It has the role of metabolite. It has the role of protein synthesis inhibitor. It has the role of EC 5.4.3.2 (lysine 2,3-aminomutase) inhibitor. It is also related to or classified as L-cysteine thioether, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)OCC2[C@H]([C@@H]([C@H](C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O</smiles> is a C-glycosyl compound that is isovitexin with the hydroxy group at position 7 replaced with a glucopyranosyl entity which in turn is substituted at position 6 by a feruloyl moiety. It has a role as a metabolite. It is a dihydroxyflavone, a C-glycosyl compound and a cinnamate ester. It derives from an isovitexin and a ferulic acid.
The molecule <smiles>CS(O)(=O)=O.[H][C@@]12CC[C@]3([H])O[C@@]([H])(CC[C@@]45C[C@]6([H])O[C@]7([H])[C@@]([H])(O[C@@]8([H])CC[C@]([H])(CC(=O)C[C@]9([H])[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@@]9([H])C[C@@]([H])(O1)C(=C)[C@H](C)C2)O[C@]8([H])[C@]7([H])O4)[C@H]6O5)CC3=C</smiles> is A methanesulfonate salt obtained by reaction of eribulin with one equivalent of methanesulfonic acid. A fully synthetic macrocyclic ketone analogue of marine sponge natural products. Inhibits growth phase of microtubules via tubulin-based antimitotic mechanism, which leads to G2/M cell-cycle block, disruption of mitotic spindles, and, ultimately, apoptotic cell death after prolonged mitotic blockage. It has the role of antineoplastic agent. It has the role of microtubule-destabilising agent. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is an organic cation obtained by protonation of the two free amino groups of 2'-deamino-2'-hydroxyparomamine; major species at pH 7.3. It is a conjugate acid of 2'-deamino-2'-hydroxyparomamine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)N</smiles> is a GDP-hexose having 4-amino-4,6-dideoxy-alpha-D-mannose as the hexose fragment. It derives from a perosamine. It is a conjugate acid of a GDP-4-amino-4,6-dideoxy-alpha-D-mannose(1-).
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the dianion of beta-D-fructofuranose 6-phosphate arising from deprotonation of the phosphate OH groups. It has a role as a fundamental metabolite. It derives from a beta-D-fructofuranose. It is a conjugate base of a beta-D-fructofuranose 6-phosphate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine(1+) in which both acyl groups are palmitoyl. It has the role of epitope. It is a conjugate acid of 1,2-dihexadecanoyl-sn-glycero-3-phosphocholine. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine(1+) .
The molecule <smiles>[H][C@@]12CCC=C(C(O)=O)[C@@]1(C)CC[C@@H](COC(=O)c1ccccc1)[C@@]2(C)CCc1ccoc1</smiles> is 15,16-epoxy-8alpha-(benzoyloxy)methylcleroda-3,13(16)14-trien-18-oic acid, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C/C(=C\\CC/C(=C/C(=O)OC)/C)/CC[C@@H](C(C)(C)O)OP(=O)(O)O</smiles> is a sesquiterpenoid, a methyl ester, a tertiary alcohol, an enoate ester and a phosphate monoester.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)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)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#12-CoA; major species at pH 7.3. It is a conjugate base of an oscr#12-CoA.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CCC3=C1CC[C@@]1(C)[C@@]2([H])CC[C@@]1(O)CC#N</smiles> is A steroid hormone that is 17beta-hydroxy-3-oxoestra-4,9-diene substituted at position 17 by a cyanomethyl group. Used as an oral contraceptive. It has the role of synthetic oral contraceptive. It has the role of progestin. It has the role of progesterone receptor agonist.  It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as aliphatic nitrile . It is also related to or classified as steroid hormone.
The molecule <smiles>[NH3+]CCC[NH2+]CC[C@H]([NH3+])C([O-])=O</smiles> is the alpha-amino-acid cation formed from carboxynorspermidine by zwitterion formation between the carboxy and alpha-amino groups and protonation of the nitrogen atoms at positions 5 and 9; the major structure of carboxynorspermidine at pH 7.3. It is a conjugate acid of carboxynorspermidine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3</smiles> is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one which is substituted at positions 5 and 7 by phenyl and nitro groups, respectively. It is used as a hypnotic for the short-term management of insomnia and for the treatment of epileptic spasms in infants (West's syndrome). It has a role as an anticonvulsant, an antispasmodic drug, a GABA modulator, a sedative and a drug metabolite. It is a 1,4-benzodiazepinone and a C-nitro compound.
The molecule <smiles>CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl</smiles> is a benzothiadiazine that is the S,S-dioxide of 2H-1,2,4-benzothiadiazine which is substituted at position 3 by a methyl group and at position 7 by chlorine. A peripheral vasodilator, it increases the concentration of glucose in the plasma and inhibits the secretion of insulin by the beta- cells of the pancreas. It is used orally in the management of intractable hypoglycaemia and intravenously in the management of hypertensive emergencies. It has a role as an antihypertensive agent, a sodium channel blocker, a vasodilator agent, a K-ATP channel agonist, a beta-adrenergic agonist, a cardiotonic drug, a bronchodilator agent, a sympathomimetic agent and a diuretic. It is a benzothiadiazine, a sulfone and an organochlorine compound.
The molecule <smiles>OC(=O)CNC(=O)CCCC(=O)NCc1ccc(cc1)[N+]([O-])=O</smiles> is A glycine derivative in which a glycine core carries an N-{5-[(4-nitrobenzyl)amino]-5-oxopentanoyl} substituent. It has the role of epitope. Its functional parent is glutaric acid. It is also related to or classified as glycine derivative, C-nitro compound.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is an icosapentaenoic acid having five cis-double bonds at positions 5, 8, 11, 14 and 17. It has the role of micronutrient. It has the role of antidepressant. It has the role of antineoplastic agent. It has the role of anticholesteremic drug. It has the role of nutraceutical. It has the role of mouse metabolite. It has the role of fungal metabolite. It has the role of Daphnia galeata metabolite. It is a conjugate acid of all-cis-5,8,11,14,17-icosapentaenoate. It is also related to or classified as omega-3 fatty acid, icosapentaenoic acid.
The molecule <smiles>COc1cc(O)c2C(=O)O[C@@H](C)CCC[C@@H](O)[C@@H](O)[C@@H](O)C\C=C\c2c1</smiles> is Paecilomycin F. It has the role of metabolite. It is also related to or classified as macrolide .
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCC(=O)O)O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxotetradecanedioic acid. It is a conjugate acid of a 3-oxotetradecanedioyl-CoA(5-).
The molecule <smiles>NC(=O)c1cc2cc(ccc2o1)N1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1</smiles> is A 1-benzofuran that is 5-(piperazin-1-yl}-1-benzofuran-2-carboxamide having a (5-cyanoindol-3-yl)butyl group attached at position N-4 on the piperazine ring. Used for the treatment of major depressive disorder. It has the role of antidepressant. It has the role of serotonergic agonist. It has the role of serotonin uptake inhibitor. It is also related to or classified as nitrile .  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as indoles, 1-benzofurans, N-alkylpiperazine, N-arylpiperazine.
The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O</smiles> is an organic cation obtained by protonation of all five free amino groups of 6'''-oxoneomycin C; major species at pH 7.3. It is a conjugate acid of 6'''-oxoneomycin C. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CNC1CCCCC1</smiles> is a secondary aliphatic amine having methyl and cyclohexyl as the two alkyl groups. It has a role as a human xenobiotic metabolite.
The molecule <smiles>C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2O</smiles> is a benzoate ester that is the phenyl ester of salicylic acid. Also known as salol, it can be formed by heating salicylic acid with phenol and is used in the manufacture of some polymers, lacquers, adhesives, waxes and polishes. It has a role as an ultraviolet filter. It is a benzoate ester, a member of phenols and a member of salicylates. It derives from a salicylic acid.
The molecule <smiles>COc1cc(O)c2C(=O)O[C@@H](C)CCCC(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1</smiles> is LL-Z1640-1. It has the role of metabolite. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>NC(=O)c1cc2cc(ccc2o1)N1CC[NH+](CCCCc2c[nH]c3ccc(cc23)C#N)CC1</smiles> is an organic cation that is the conjugate acid of vilazodone. It is a conjugate acid of vilazodone. It is also related to or classified as organic cation.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)C1=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO[C@]3([C@H]([C@@H]([C@H](O3)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)CO)O)O)CO)O)O)O)O</smiles> is a linear tetrasaccharide that consists of sucrose having a beta-D-fructosyl-(2->6)-beta-D-fructosyl moiety attached at position 6 of the fructosyl residue. It derives from a sucrose.
The molecule <smiles>C[C@@H]\\1[C@H]2[C@H](CC/C1=C\\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3C[C@@H]2O)(C)C)O)C</smiles> is a tricyclic diterpenoid that is is isolated from several plant species including Erythrophleum guineense and Erythrophleum ivorense. It is toxic with a digitalis like effect on the heart and a strong local anesthetic action. It has a role as a plant metabolite, a cardiotonic drug, a local anaesthetic, an antiseptic drug and an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a tricyclic diterpenoid, a diol, an enoate ester and a tertiary amino compound. It derives from a hydride of a podocarpane.
The molecule <smiles>[H][C@@]12OC(C)(C)O[C@@]1([H])[C@@H](O)C\C=C\c1cc(OC)cc(O)c1C(=O)O[C@@H](C)C\C=C\2</smiles> is Cochliomycin A, (rel)-. It has the role of metabolite. It is also related to or classified as macrolide .
The molecule <smiles>Cl.NC(=O)c1cc2cc(ccc2o1)N1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1</smiles> is A hydrochloride obtained by reaction of vilazodone with one equivalent of hydrochloric acid. Used for the treatment of major depressive disorder. It has the role of antidepressant. It has the role of serotonergic agonist. It has the role of serotonin uptake inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of trans,octacis-decaprenylphospho-beta-D-arabinofuranose; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(CC(=O)[O-])C(/C=C(/C(=O)O)\\[O-])O</smiles> is dicarboxylate anion of 2,4-dihydroxyhept-2-enedioic acid. It is a conjugate base of a 2,4-dihydroxyhept-2-enedioic acid. It is a tautomer of a 4-hydroxy-2-oxoheptanedioate.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N</smiles> is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of ATP; major species present at pH 7.3. It has a role as a human metabolite, a fundamental metabolite and a cofactor. It is a conjugate base of an ATP(3-).
The molecule <smiles>C(\CCO)=C\C/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 5,20-di-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is also related to or classified as omega-hydroxy-long-chain fatty acid anion . It is also related to or classified as icosanoid anion, polyunsaturated fatty acid anion.
The molecule <smiles>[H][C@@]12C=C(C)C(=O)[C@@]1(O)C=C(C)[C@H](O)[C@@]1([H])[C@]3([H])[C@@](C)(COC(=O)C(\C)=C/C)[C@@]3(C[C@@H](C)[C@]21O)OC(=O)C(C)C</smiles> is rel-16-Angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,7beta-trihydroxytiglia-1,5-dien-3-one. It has the role of metabolite. It is also related to or classified as phorbol ester.
The molecule <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C</smiles> is Quercetin 3-(2G-rhamnosylgentiobioside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H](C(=O)[O-])NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O</smiles> is trianion of UDP-N-acetylmuramoyl-L-alanine arising from deprotonation of diphosphate and alanine carboxy groups; major species at pH 7.3. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanine.
The molecule <smiles>OC(CC\C=C\c1ccc(O)cc1)CCc1ccc(O)c(O)c1</smiles> is A  diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma comosa. It has the role of plant metabolite. It is also related to or classified as catechols . It is also related to or classified as secondary alcohol . It is also related to or classified as diarylheptanoid.
The molecule <smiles>Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1</smiles> is A cyclo(tyrosyl-tyrosyl) in which both stereocentres have L-configuration. Synthesized by Mycobacterium tuberculosis. It has the role of metabolite. It is also related to or classified as cyclo(tyrosyl-tyrosyl) .
The molecule <smiles>C[C@H](CC[C@H]([C@@H](C)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)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> 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-cholestan-26-oyl-CoA.
The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=CC=C3)O)OC(=O)/C=C/C4=CC=CC=C4)COC(=O)C)OC(=O)C)O)OC(=O)C</smiles> is an O-acyl carbohydrate that consists of beta-D-fructofuranosyl beta-D-glucopyranoside in which the hydroxy protons are replaced by acetyl and trans-cinnamoyl groups. Isolated from Phyllanthus niruri, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a cinnamate ester, an acetate ester, a disaccharide derivative and an O-acyl carbohydrate. It derives from a trans-cinnamic acid.
The molecule <smiles>O=C1OC(C(CCCC[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)O)CO)C)C)CC(O)C(C(=O)N[C@@H](C(N([C@H]1C(C)C)C)=O)CC3=CC=CC=C3)C</smiles> is Colletotrichamide E. It is also related to or classified as glycoside . It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>[H][C@@]12C=C(C)C(=O)[C@@]1(O)C=C(CO)C(=O)[C@@]1([H])[C@]3([H])[C@@](C)(COC(=O)C(\C)=C/C)[C@@]3(C[C@@H](C)[C@]21O)OC(=O)C(C)C</smiles> is rel-16-Angeloyloxy-13alpha-isobutanoyloxy-4beta,9alpha,20-trihydroxytiglia-1,5-diene-3,7-dione. It has the role of metabolite. It is also related to or classified as phorbol ester.
The molecule <smiles>N[C@@H](CCC(=O)NCC(O)=O)C(O)=O</smiles> is A glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of glycine. It has the role of human metabolite. It is a conjugate acid of gamma-Glu-Gly(1-). It is also related to or classified as glutamyl-L-amino acid.
The molecule <smiles>COc1cc(CCC(=O)\C=C\CCc2ccc(O)cc2)ccc1O</smiles> is A  diarylheptanoid that is (4E)-4-hepten-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 respectively. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as enone . It is also related to or classified as diarylheptanoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=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 A saturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of docosanoyl-CoA (behenoyl-CoA); major species at pH 7.3. Its functional parent is docosanoic acid. It is also related to or classified as 3-substituted propionyl-CoA(4-) . It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>C1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O[C@H]2C[C@H](O[C@@H]2COP(=O)(O)O)O)O</smiles> is a 2-deoxyribose bisphosphate that is 2-deoxy-alpha-D-ribofuranose 3,5-bisphosphate in which the phosphate group at position 3 is esterfied by a 2-deoxy-alpha-D-ribofuranos-5-yl group. It has a role as a Mycoplasma genitalium metabolite.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with triacontanoic acid. It derives from an alpha,alpha-trehalose.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCC</smiles> is a phosphatidylglycerol in which the phosphatidyl acyl groups are both tetradecanoyl (myristoyl). It is a conjugate acid of a ditetradecanoyl phosphatidylglycerol(1-).
The molecule <smiles>OC(=O)[C@H]1CCCN1</smiles> is the D-enantiomer of proline. It has the role of mouse metabolite. It is a conjugate acid of D-prolinate. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as proline .
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of trans-2-tetradecenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (2E)-tetradecenedioyl-CoA.
The molecule <smiles>C1Oc2cc3CC[n+]4cc5c6OCOc6ccc5cc4-c3cc2O1</smiles> is coptisine. It has the role of metabolite. It is also related to or classified as alkaloid .
The molecule <smiles>NCC(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is A dipeptide formed from glycine and L-phenylalanine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>Oc1ccc(CCC(=O)\C=C\C=C\c2ccc(O)cc2)cc1</smiles> is A  diarylheptanoid that is 4E-6E-dien-3-one substituted by 4-hydroxyphenyl group at positions 1 and 7. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as enone . It is also related to or classified as diarylheptanoid.