mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(=O)([C@@H](N)CC(=O)O)N[C@H](C(=O)O)[C@H](O)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-aspartic acid with the amino group of L-threonine. Its functional parent is L-threonine. Its functional parent is L-aspartic acid. It is also related to or classified as dipeptide .
The molecule <smiles>O1CC(CC2=C1C=C(O)C=C2)C3=C(OC)C(OC)=C(O)C=C3</smiles> is Sphaerosin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CSCC[C@H](NC(=O)[C@@H]([NH3+])CC([O-])=O)C([O-])=O</smiles> is A peptide anion obtained by deprotonation of both carboxy groups and protonation of the aspartyl amino group of Asp-Met. Major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>C1=CC=CC(C(C2=CC=CC=C2)(C(OCC3[N+](CCCC3)(C)C)=O)O)=C1.S(=O)(=O)(OC)[O-]</smiles> is bevonium methyl sulfate. It is also related to or classified as piperidines, glycolate ester, azaheterocycle sulfate salt.
The molecule <smiles>C(=O)([C@@H](N)CC(=O)O)N[C@H](C(=O)O)CCSC</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-aspartic acid  with the amino group of L-methionine. Its functional parent is L-methionine. Its functional parent is L-aspartic acid. It is a conjugate acid of Asp-Met(1-). It is also related to or classified as dipeptide .
The molecule <smiles>S1[C@]2(N(CCC2)[C@@H](S[C@@H]1C)C)[H]</smiles> is Pyrrolidino-[1,2E]-4H-2,4-dimethyl-1,3,5-dithiazine. It is also related to or classified as organic heteromonocyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>OC(=O)C=CC=CC=CCCCCCCCCCCCCCCCCC</smiles> is Tetracosatrienoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CC1=CNC2=C1C=CC=C2</smiles> is A dipeptide obtained by formal condensation of the carboxy group of  L-asparagine with the amino group of L-tryptophan. Its functional parent is L-tryptophan. Its functional parent is L-asparagine. It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@@](C1)(C[C@@]2(C)O)[C@@H](C(O)=O)[C@]1([H])[C@@]2(C)[C@@H](O)CC[C@@]31OC2=O</smiles> is A C19-gibberellin, initially identified in Gibberella fujikuroi; it differs from gibberellin A1 in the absence of an OH group at C-7 and the substitution of the methylidene grouping at C-8 by alpha-OH and beta-Me groups (gibbane numberings).  It is also related to or classified as lactone . It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>C(=O)([C@@H](N)CC(=O)N)N[C@H](C(=O)O)CC1=CC=CC=C1</smiles> is A dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-phenylalanine. Its functional parent is L-asparagine. Its functional parent is L-phenylalanine. It is also related to or classified as dipeptide .
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2-methoxy-N-[(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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O</smiles> is a branched N-glycan derivative that is an undecasaccharide derivative consisting of nine D-mannosyl residues and two N-acetylglucosamine residues (one at the reducing end). It is a N-glycan derivative, a high-mannose oligosaccharide and a polysaccharide derivative.
The molecule <smiles>C[C@H](C1=CNC2=CC=CC=C21)[C@@H](C(=O)[O-])O</smiles> is a (2S)-2-hydroxy monocarboxylic acid anion that is the conjugate base of indolmycenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an indolmycenic acid.
The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](O[C@@H]([C@@H]1O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is an L-Fucp-(1->2)-[D-Galp-(1->3)]-D-Galp in which the disubstituted D-galactosyl residue has beta- configuration at the anomeric centre, while the L-fucosyl group at position 2 and the D-galactosyl group at position 3 have alpha- and beta- configuration, respectively. It is also related to or classified as L-Fucp-(1->2)-[D-Galp-(1->3)]-D-Galp .
The molecule <smiles>C(/C=C/CCC)(O)=O</smiles> is the (E)-stereoisomer of hexenoic acid. It has the role of metabolite. It is a conjugate acid of (2E)-hexenoate. It is also related to or classified as 2-hexenoic acid .
The molecule <smiles>CC(C(C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O</smiles> is a pterin derivative that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 6 respectively. The parent of the class of biopterins; the L-erythro isomer occurs widely in nature. It has a role as a metabolite and a coenzyme.
The molecule <smiles>[H+].[Cl-].Cc1[nH]cnc1CN1CCc2c(C1=O)c1ccccc1n2C</smiles> is the hydrochloride salt of alosetron. It has the role of serotonergic antagonist. It has the role of antiemetic. It is also related to or classified as hydrochloride.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COS(=O)(=O)O)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide comprised of a trisaccharide chain of N-acetyl-alpha-neuraminic acid, 6-O-sulfo-beta-D-glactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4), to the GlcNAC residue of which is also linked (1->3) an alpha-L-fucose residue. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@]4(C5=CC(=C(C(=C5C(=O)C=C4[C@]3(CC2)C)CO)OC)O)C)C)(C)C(=O)O</smiles> is a pentacyclic triterpenoid with formula C30H40O6, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a carbopolycyclic compound, an enone, an oxo monocarboxylic acid, an aromatic primary alcohol, a pentacyclic triterpenoid, a cyclic terpene ketone and a member of guaiacols.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO</smiles> is (8R,9S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O</smiles> is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which a hydrogen at the 3 pro-S position is replaced by a 3-oxododecanamido group. It has a role as an epitope. It derives from a 3-oxolauric acid.
The molecule <smiles>[Na+].OCCN1CCN(CC1)CCS([O-])(=O)=O</smiles> is sodium 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate. It is also related to or classified as organic sodium salt, N-(2-hydroxyethyl)piperazine, N-(sulfoalkyl)piperazine.
The molecule <smiles>COC1=C(C=C2C([NH2+]CCC2=C1)CC3=CC(=C(C=C3)O)OC)O</smiles> is the conjugate acid of nororientaline; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a nororientaline.
The molecule <smiles>CC1=C(C2=C(C=C1)C(=O)C3=CC=CC(=C3O2)CC(=O)O)C</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 5,6-dimethyl-9-oxoxanthen-4-yl group. It has a role as an antineoplastic agent. It is a member of xanthones and a monocarboxylic acid.
The molecule <smiles>OCCCCCCCC\C=C/CCCCCCCC(O)=O</smiles> is an omega-hydroxy fatty acid that is 18-hydroxyoctadecanoic acid which has been dehydrogenated to introduce a trans double bond at the 9-10 position. It has the role of plant metabolite. Its functional parent is oleic acid. It is a conjugate acid of 18-hydroxyoleate.  It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as hydroxy monounsaturated fatty acid, straight-chain fatty acid.
The molecule <smiles>C#CCOCCOCCOCCC(C(=O)NCCN(CC(=O)NCCN)CC(=O)NCCN)C(=O)NCCN(CC(=O)NCCN)CC(=O)NCCN</smiles> is a dendrimer macromolecule consisting of a malonamide core, each N of which carries a 2-(bis{2-[(2-aminoethyl)amino]-2-oxoethyl}amino)ethyl branch and with a 2-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)ethyl substituent at C-2.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C(=C3)CO)O</smiles> is a monohydroxyanthraquinone that is 9,10-anthraquinone substituted by a hydroxy group at position 2 and a hydroxymethyl group at position 3. It has been isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent and a plant metabolite. It is a primary alcohol and a monohydroxyanthraquinone.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(=O)C=CO1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CC(C)(CC(=O)O)O)O)O)O</smiles> is a monosaccharide derivative resulting from the formal condensation of the hydroxy group of 2-methyl-4-oxo-4H-pyran-3-yl beta-D-glucopyranoside with the carboxy group of 3-hydroxy-3-methylglutaric acid. It has a role as a plant metabolite. It is a dicarboxylic acid monoester, a tertiary alcohol, a monosaccharide derivative and a beta-D-glucoside. It derives from a 3-hydroxy-2-methyl-4-pyrone, a beta-D-glucose and a 3-hydroxy-3-methylglutaric acid.
The molecule <smiles>O1CCC2=C1N=C3C(=C2)C=CC=C3OC</smiles> is 2,3-dihydro-8-methoxyfuro(2,3-b)quinoline. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>CN1CCN(CC1)C(=S)NC2=CC=C(C=C2)NC3=CC=C(C=C3)[N+](=O)[O-]</smiles> is a thiourea resulting from the formal condensation of the secondary amino group of 1-methylpiperazine and the primary amino group of N-(4-nitrophenyl)benzene-1,4-diamine with carbonothioic O,O-acid. It has a role as an antinematodal drug. It is a C-nitro compound, a N-methylpiperazine, a member of thioureas and a secondary amino compound. It derives from a diphenylamine.
The molecule <smiles>OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CCCc1ccccc1)CCCc1ccccc1</smiles> is the citrate salt of alverine, resulting from the reaction of equimolar amounts of alvarine and citric acid. An antispasmodic that acts directly on intestinal and uterine smooth muscle, it is used in the treatment of irritable bowel syndrome. It has the role of cholinergic antagonist. It has the role of antispasmodic drug. It is also related to or classified as organoammonium salt, citrate salt.
The molecule <smiles>C1CCC(CC1)NC(=O)N2CC3(C2)[C@@H]([C@@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is (2R,3R)-N-cyclohexyl-2-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>Cl.CCN(CCCc1ccccc1)CCCc1ccccc1</smiles> is the hydrochloride salt of alverine. It has the role of antispasmodic drug. It is also related to or classified as hydrochloride, organoammonium salt.
The molecule <smiles>CCCCCCCCCCCCCC(=O)C(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</smiles> is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methyl-3-oxopalmitic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 2-methyl-3-oxopalmitoyl-CoA(4-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O)O)O</smiles> is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a (4S)-N-(2,3-dihydroxytetracosanoyl)-4-hydroxysphinganine. It is a conjugate acid of an Ins-1-P-Cer(t18:0/2,3-OH-24:0)(1-).
The molecule <smiles>C[C@@]12CC[C@H]3[C@]([C@H](CC(=O)[C@@]3([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)(C)CO</smiles> is a triterpenoid saponin that is olean-12-ene attached to hydroxy groups at positions 3 and 23, oxo groups at positions 1 and 28 and a beta-D-glucopyranosyloxy group at position 28. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a triterpenoid saponin, a carboxylic ester, a monosaccharide derivative, a pentacyclic triterpenoid, a beta-D-glucoside and a cyclic terpene ketone. It derives from a hydride of an oleanane.
The molecule <smiles>C[C@H]1C[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5CC[C@]4([C@@]3(CC[C@H]2C(C1)(C)C)C)C)[C@H](C)CC[C@H]([C@H]([C@H](CO)O)O)O)C)C</smiles> is a hopanoid that consists of bacteriohopane-32,33,34,35-tetrol carrying an additional methyl substituent at the 2beta-position. It has a role as a bacterial metabolite. It is a hopanoid and a pentacyclic triterpenoid. It derives from a bacteriohopane-32,33,34,35-tetrol.
The molecule <smiles>CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is the purine ribonucleoside 5'-monophosphate that is AMP monomethylated on N(6). Its functional parent is adenosine 5'-monophosphate. It is a conjugate acid of N(6)-methyl-AMP(2-). It is also related to or classified as purine ribonucleoside 5'-monophosphate.
The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N</smiles> is a dipeptide composed of L-aspartic acid and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a L-histidine.
The molecule <smiles>C(\CC)=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C/C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is (2E,5Z,8Z,11Z,14Z,17Z)-icosahexaenoyl-CoA(4-). Its functional parent is (5Z,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-). It is also related to or classified as 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CSC3=CC=C(C=C3)C</smiles> is 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[[(4-methylphenyl)thio]methyl]-3-indolecarboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C1C(OC2=C(C1=O)C(=C(C(=C2)O)C(CCCC(=O)O)/C=C/C3=CC=CC=C3)O)C4=CC=CC=C4</smiles> is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a 6-carboxy-1-phenylhex-1-en-3-yl group at position 6. It has a role as a plant metabolite. It is a dihydroxyflavanone and a monocarboxylic acid.
The molecule <smiles>CCCC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolate that is the conjugate base of butylglucosinolic acid. It is a conjugate base of a butylglucosinolic acid.
The molecule <smiles>C=1(C(=CC(=CC1O)CCCCCO)O)[C@H]2[C@](CCC(=C2)C)([H])C(C)=C</smiles> is A hydroxy-cannabidiol that is cannabidiol in which one of the hydrogens at position 5 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes.  It is also related to or classified as primary alcohol . It is also related to or classified as hydroxy-cannabidiol, resorcinols, olefinic compound.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)O)[C@@H](C)CO</smiles> is (8S,9R)-9-[[(4-hydroxyphenyl)methyl-methylamino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(C=NC=C1C(=O)[O-])C(=O)O</smiles> is a carboxypyridinecarboxylate. It is a conjugate base of a dinicotinic acid. It is a conjugate acid of a dinicotinate(2-).
The molecule <smiles>C(CO)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is a fluorotelomer alcohol that is ethanol substituted at position 2 by a perfluorooctyl group. It is a primary alcohol and a fluorotelomer alcohol. It derives from a decan-1-ol.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO</smiles> is N-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>C(C(C(=O)[O-])N)C(=O)[O-]</smiles> is a C4-dicarboxylate that is the dianion obtained by the deprotonation of both the carboxy groups of aspartic acid. It has a role as a fundamental metabolite. It is a C4-dicarboxylate and an aspartate. It is a conjugate base of an aspartate(1-).
The molecule <smiles>C(/C=C\CCCCC=O)\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)[O-]</smiles> 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 also related to or classified as dicarboxylic acid monoanion, leukotriene anion.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is A nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of adenosine 5'-monophosphate (AMP). It has the role of cofactor. It has the role of human metabolite. It has the role of fundamental metabolite. It is also related to or classified as nucleoside 5'-monophosphate(2-) .
The molecule <smiles>C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](OC3(C[C@H]2O)O[C@@H]4[C@H](O[C@H](C[C@]4(O3)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5OC)C)O[C@@H]6[C@H](O[C@H]([C@H]([C@@H]6O)OC)O[C@H]7[C@@H]([C@H]8[C@H](CO7)O[C@@]9(O8)[C@H]1[C@H]([C@@]([C@H](O9)C)(C(=O)C)O)OCO1)OC(=O)C(C)C)COC)O)C)C)O)OC(=O)C1=C(C(=C(C(=C1OC)Cl)O)Cl)C</smiles> is an oligosaccharide derivative that is produced by Streptomyces viridochromogenes and is an epimeric intermediate in the biosynthesis of avilamycin A. It has a role as a bacterial metabolite. It is a benzoate ester, a cyclic acetal, a dichlorobenzene, an oligosaccharide derivative, an ortho ester, an oxaspiro compound, a member of phenols and a tertiary alpha-hydroxy ketone.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CC=CC=N4</smiles> is 1-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@]1([C@H]2CC[C@@H]([C@]1(C)C(=O)O)O2)C(=O)O</smiles> is a monoterpenoid with an epoxy-bridged bicyclic dicarboxylic acid structure, which acts as an inhibitor of protein phosphatases 1 and 2A. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor, a hepatotoxic agent and an apoptosis inducer. It is a monoterpenoid, a dicarboxylic acid, a bridged compound and an oxabicycloalkane. It derives from a cantharidin.
The molecule <smiles>CCCCCCCCCCCCC[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</smiles> is an acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of (2S)-2-methylpentadecanoyl-CoA; major species at pH 7.3 It is a conjugate base of a (2S)-2-methylpentadecanoyl-CoA.
The molecule <smiles>O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C)C(O)=O)=CC3)C)(CC2)C)(CC1O)C)(C)C=O)C6OC(C(O)C(O)C6O)C(O)=O</smiles> is Medicagenic acid base -h2o + o-hexa. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@]24C[C@H]([C@@]5([C@@]3(CC[C@@H](C5)OS(=O)(=O)O)CO4)O)O)C</smiles> is a steroid sulfate that is 5alpha-cholestane substituted by hydroxy groups at positions 5 and 6, a bridged oxolane at positions 8 and 19 pand a sulfate group at position 3. It has a role as an antifungal agent, a metabolite and an antineoplastic agent. It is a bridged compound, a steroid sulfate, a cyclic ether, an organic heteropentacyclic compound, a diol, a 5alpha-hydroxy steroid and a 6beta-hydroxy steroid. It is a conjugate acid of a eurysterol A(1-). It derives from a hydride of a 5alpha-cholestane.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=CC=C3OC)[C@@H](C)CO</smiles> is (8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-glucosylceramide where the ceramide N-acyl group is specified as docosanoyl. It has a role as a mouse metabolite. It derives from a docosanoic acid.
The molecule <smiles>CC[O-]</smiles> is an organic anion that is the conjugate base of ethanol. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a conjugate base of an ethanol.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3CCCCC3</smiles> is N-[(5S,6R,9R)-8-[cyclohexyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C[C@H](CC[C@]34C)O)C</smiles> is a 3beta-hydroxy steroid that is 4-pregnen-3beta-ol substituted by an oxo group at position 20. It is a 3beta-hydroxy steroid, a 20-oxo steroid and a C21-steroid. It derives from a progesterone.
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alkenyl and acyl groups are specified as (1Z)-octadecenyl and linoleoyl respectively. It has a role as a mouse metabolite. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a 1-O-(1Z-octadecenyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-(1Z-octadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>CSCCO</smiles> is a primary alcohol that is the S-methyl derivative of mercaptoethanol. It is found as a volatile component in Cucumis melo Var. cantalupensis. It has a role as a xenobiotic metabolite and a plant metabolite. It is an aliphatic sulfide and a primary alcohol. It derives from a mercaptoethanol.