mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCC(=O)N[C@@H](CCSC)C(=O)O</smiles> is an N-acyl-L-alpha-amino acid obtained by formal condensation of the carboxy group of propanoic acid with the amino group of L-methionine. It is a L-methionine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from a propionic acid. It is a conjugate acid of a N-propanoyl-L-methioninate.
The molecule <smiles>C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CCCCN)N)O</smiles> is a tetrapeptide composed of L-lysine, L-threonine and two L-proline units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine, a L-threonine and a L-proline.
The molecule <smiles>COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6R,7R,8S)-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)/C=C\\CC/C(=C1)/C)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C</smiles> is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
The molecule <smiles>[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@H](NC(C)=O)[C@@H](C)O</smiles> is A CMP-sugar having N,N-diacetyllegionaminic acid as the sugar component. Its functional parent is legionaminic acid. It is a conjugate acid of CMP-N,N-diacetyllegionaminate(2-). It is also related to or classified as CMP-sugar .
The molecule <smiles>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)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-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]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=C(C(=C1)Cl)CO[C@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl</smiles> is a 1-{2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (S)-enantiomer of isoconazole. It is a conjugate base of a (S)-isoconazole(1+). It is an enantiomer of a (R)-isoconazole.
The molecule <smiles>[H]C1OC(=O)c2cccnc2[C@H](C)[C@]([H])(C)C(=O)O[C@@]2([H])[C@H](OC(=O)c3ccc(=O)n(C)c3)[C@H](OC(C)=O)[C@]3(COC(C)=O)[C@H](OC(=O)c4ccccc4)[C@@H](OC(C)=O)[C@]4([H])[C@@H](OC(C)=O)[C@]3(O[C@@]14C)[C@@]2(C)O</smiles> is A sesquiterpene alkaloid that is a macrolide incorporating a substituted dihydroagarofuran and a pyrindine ring. Isolated from Maytenus emarginata, it exhibits cytotoxicity against human KB cells. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is evonine. It is also related to or classified as macrolide .      It is also related to or classified as acetate ester . It is also related to or classified as methylpyridines, pyridine alkaloid, sesquiterpene alkaloid, benzoate ester, pyridone, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>COC1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)OC)OC</smiles> is a hydroxyisoflavone that is isoflavone substituted by a hydroxy group at position 7 and methoxy groups at the 2', 4' and 5' positions. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of 4'-methoxyisoflavones. It derives from an isoflavone.
The molecule <smiles>CCCC(=O)OC1=CC2=CC=CC=C2C=C1</smiles> is a butyrate ester obtained by formal condensation of the carboxy group of butyric acid with the hydroxy group of 2-naphthol. It has a role as a chromogenic compound. It is a member of naphthalenes, a butyrate ester and an aromatic ester. It derives from a 2-naphthol.
The molecule <smiles>CSCCCC(N)C(O)=O</smiles> is homomethionine. It is a conjugate acid of homomethioninate. It is also related to or classified as sulfur-containing amino acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>[H][C@]1(O[C@](C[C@H](O)[C@H]1NC(C)=O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C([O-])=O)[C@H](NC(C)=O)[C@@H](C)O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of carboxy and phosphate groups of CMP-N,N-diacetyllegionaminate; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>O(C(=O)CCCCCCCCCCC)C1=CC=C(C=C1)C</smiles> is 4-Methylphenyl dodecanoate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>O=C(O)/C=C/C=C/[C@@]1(O)C(=C[C@@H](O)[C@@H]2[C@@H]1[C@@H](C[C@@H](C2)C)C)C</smiles> is Tanzawaic acid I. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>[H][C@]12CC[C@]3(O)C=CC[C@H](C)[C@@]3(C)[C@@]1([H])[C@H](C)[C@@H](O)O2</smiles> is A sesquiterpenoid that is 1,2,3a,4,5,5a,8,9,9a,9b-decahydronaphtho[2,1-b]furan substituted by methyl groups at positions 1, 9 and 9a and hydroxy groups at positions 2 and 5a. Isolated from methylene chloride solubles of the Formosan soft coral Nephthea elongata, it exhibits cytotoxicity against selected cancer cells. It has the role of antineoplastic agent. It has the role of coral metabolite. It is also related to or classified as diol . It is also related to or classified as sesquiterpenoid, organic heterotricyclic compound, cyclic ether.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)NC(=O)C)CO)O)O</smiles> is an amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-DD-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-DD-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->4). It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@H]1[C@H](C(=O)O[C@H]1[C@H]([C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)C)O)C</smiles> is a withanolide that is 23,26-epoxyergosta-1,4-diene substituted by a hydroxy group at position 22 and oxo groups at positions 3 and 26. Isolated from a Formosan soft coral Paraminabea acronocephala, it has been found to inhibit the accumulation of the pro-inflammatory iNOS protein. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor and a coral metabolite. It is a gamma-lactone, an ergostanoid, a withanolide, a secondary alcohol and a 3-oxo-Delta(1),Delta(4)-steroid.
The molecule <smiles>CCCC1COC(=O)CCN1CCC</smiles> is an oxazinane that is 1,4-oxazepane substituted by propyl groups at positions 3 and 4 and an oxo group at position 7. It is isolated from the endophytic fungus Microdiplodia species. It has a role as a metabolite.
The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](NC(C)=O)[C@@H](C)O</smiles> is A ketoaldonic acid derivative that is beta-neuraminic acid in which the hydroxy groups at positions 7 and 9 are substituted by an acetamido group and hydrogen respectively. Its functional parent is beta-neuraminic acid. It is a conjugate acid of N,N-diacetyllegionaminate. It is also related to or classified as amino sugar, ketoaldonic acid derivative.
The molecule <smiles>O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@]3(O[C@@]([C@@H]([C@H](C3)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(C)=O)O)O)O)O)NC(C)=O</smiles> is A branched amino hexasaccharide consisting of a D-glucose residue which carries an N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-glucosyl unit linked (1->6) and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl unit linked (1->4). It is also related to or classified as amino hexasaccharide.
The molecule <smiles>[H][C@]12CCC3=C[C@@H](O)C[C@H](C)[C@@]3(C)[C@@]1([H])[C@H](C)[C@@H](O)O2</smiles> is A sesquiterpenoid that is 1,2,3a,4,5,7,8,9,9a,9b-decahydronaphtho[2,1-b]furan substituted by methyl groups at positions 1, 9 and 9a and hydroxy groups at positions 2 and 7. Isolated from methylene chloride solubles of the Formosan soft coral Nephthea elongata, it exhibits cytotoxicity against selected cancer cells. It has the role of antineoplastic agent. It has the role of coral metabolite. It is also related to or classified as diol . It is also related to or classified as sesquiterpenoid, organic heterotricyclic compound, cyclic ether.
The molecule <smiles>CCCCCCCCCCCCCCCCCCO</smiles> is a long-chain primary fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of 18 carbon atoms. It has a role as a plant metabolite, a human metabolite and an algal metabolite. It is a long-chain primary fatty alcohol, a fatty alcohol 18:0 and a primary alcohol. It derives from a hydride of an octadecane.
The molecule <smiles>CCCCCCCCCCCC(=O)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC)OP(=O)([O-])[O-])OCC[C@@H](CCCCCCC)OC)NC(=O)CCCCCCCCC/C=C\\CCCCCC)O)OCCCCCCCCCC</smiles> is an organophosphate oxoanion that is the tetraanion obtained by the deprotonation of all the phosphate OH groups of eritoran. It is a conjugate base of an eritoran.
The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@H]([C@H](OC)[C@H]([C@@H]4OC)OC)C)=C(C3C)C(=O)OC)C=C2C(=O)[C@@]5([C@@]1(OC)C(=O)C=C(OC)C5=O)O</smiles> is Elloramycin E. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C([O-])=O)[C@H](NC(C)=O)[C@@H](C)O</smiles> is A carbohydrate acid derivative anion that is the conjugate base of N,N-diacetyllegionaminic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>C1CCCNCC1</smiles> is an azacycloalkane that is cycloheptane in which one of the carbon atoms is replaced by a nitrogen atom. It is also related to or classified as saturated organic heteromonocyclic parent, azacycloalkane, azepanes.
The molecule <smiles>NS(N)(=O)=O</smiles> is the simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to two amino groups and by double bonds to two oxygen atoms. It is also related to or classified as sulfamides.
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 4-fluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12O[C@@](OC)(\C=C(C)\C[C@H](OC(=O)C(\C)=C\C)[C@@]3([H])C(=C)C(=O)O[C@]13[H])C=C2C</smiles> is A  germacranolide isolated from Elephantopus mollis and has been shown to exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is tiglic acid.  It is also related to or classified as gamma-lactone . It is also related to or classified as enoate ester . It is also related to or classified as cyclic ether, germacranolide.
The molecule <smiles>C1CCC2(CC1)OCC(O2)C[NH+]=C(N)N</smiles> is a guanidinium ion resulting from the protonation of the guanidyl group of guanadrel. It is a conjugate acid of a guanadrel.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)[O-])O)O)O)O</smiles> is a nucleotide-sugar oxoanion that is a trianion of dTDP-D-galacturonic acid arising from deprotonation of carboxy and diphosphate OH groups; major species at pH 7.3. It is a nucleotide-sugar oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a dTDP-D-galacturonic acid.
The molecule <smiles>O1C(CC(C2=C1C(C(C)(C)C=C)=C3OC(=O)C(=CC3=C2O)C(C)(C)C=C)C=4C=5NC6=C(C(=O)C5C(O)=CC4OC)C=CC(OC)=C6OC)(C)C</smiles> is Neoacrimarine A. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)CO)CO)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)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[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O</smiles> is a highly branched amino oligosaccharide consisting of a D-GlcNAc residue at the reducing end with a alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc undecasaccharide moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1N)C(O)=O)[C@H](N)[C@@H](C)O</smiles> is A ketoaldonic acid derivative that is beta-neuraminic acid in which the hydroxy groups at positions 7 and 9 are substituted by an amino group and hydrogen respectively. Its functional parent is beta-neuraminic acid. It is also related to or classified as amino sugar, ketoaldonic acid derivative.
The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)CC4CCOCC4)O</smiles> is (2R)-4-[4-[(8S,9R,10R)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=c1ccc2ccccc2[nH]1</smiles> is A quinolone that is 1,2-dihydroquinoline substituted by an oxo group at position 2. It is also related to or classified as quinolone.
The molecule <smiles>CC1(C=C(C2=CC\\3=C(C=C2N1CCCS(=O)(=O)[O-])OC(=C/C3=C\\C=C\\C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])C6=CC=CC=C6)CS(=O)(=O)[O-])C.[Na+].[Na+].[Na+]</smiles> is an organic trisodium salt having 3-(3-carboxypropyl)-2-{3-[8,8-dimethyl-2-phenyl-6-(sulfonatomethyl)-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}-3-methyl-1-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-678(3-).
The molecule <smiles>[H][C@@]12O[C@@](OC)(\C=C(C)\C[C@H](OC(=O)C(C)=C)[C@@]3([H])C(=C)C(=O)O[C@]13[H])C=C2C</smiles> is A  germacranolide that is the 2beta-methoxy-2-deethoxy derivative of phantomolin. Isolated from Elephantopus mollis, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as gamma-lactone . It is also related to or classified as enoate ester . It is also related to or classified as cyclic ether, germacranolide.
The molecule <smiles>CCCCCCCCCC/C=C\\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</smiles> is a monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of cis-tetradec-3-enoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a cis-3-enoyl-CoA(4-). It is a conjugate base of a cis-tetradec-3-enoyl-CoA.
The molecule <smiles>C[C@@H](CO)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(-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyisobutyryl-CoA; principal microspecies at pH 7.3. It is a conjugate base of a (S)-3-hydroxyisobutyryl-CoA.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 11-epi-prostaglandin F2alpha, obtained by deprotonation of the carboxy group;  major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1[NH3+])C([O-])=O)[C@H]([NH3+])[C@@H](C)O</smiles> is an organic cation that is the conjugate acid of legionaminic acid obtained by protonation of both amino groups and deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate acid of legionaminic acid. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](CC(=C)C[C@]1(O)C[C@@](C)(OC)[C@@H]2O1)OC(=O)C(\C)=C\C</smiles> is A guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is tiglic acid. It is also related to or classified as tertiary alcohol .   It is also related to or classified as gamma-lactone . It is also related to or classified as enoate ester . It is also related to or classified as organic heterotricyclic compound, guaiane sesquiterpenoid.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O</smiles> is a steroid glucosiduronic acid that is 16alpha-hydroxyestrone in which the hydroxy hydrogen at position 16 has been replaced by a beta-D-glucuronyl residue. It is a steroid glucosiduronic acid, a 17-oxo steroid, a 3-hydroxy steroid, a member of phenols and a beta-D-glucosiduronic acid. It derives from a 16alpha-hydroxyestrone. It is a conjugate acid of a 16alpha-hydroxyestrone 16-O-(beta-D-glucuronide)(1-).
The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N</smiles> is a dipeptide formed from L-histidine and L-leucine residues. It has a role as a metabolite. It is a tautomer of a His-Leu zwitterion.
The molecule <smiles>CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@H](C)CC)C2=CO1)C)Cl</smiles> is an azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a methyl group at position 6a, a 2-methylbutanoyl group at position 9 and a 3-methylpent-1-en-1-yl group at position 3. It has been isolated from Chaetomium globosum. It is a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound and an organochlorine compound.
The molecule <smiles>C[C@@H]1CC[C@@]2(C)C(C)=C[C@]3(C)CCC[C@]123</smiles> is A tricyclic sesquiterpene that is 1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene bearing four methyl substituents at positions 1, 3a, 4 and 5a. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as carbotricyclic compound.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)C(=O)OC2=CC(=CC(=C2CC(=O)OC)O)O</smiles> is a benzoate ester that is methyl (2,4-dihydroxyphenyl)acetate attached to a (4-hydroxy-3,5-dimethoxybenzoyl)oxy group. Isolated from Vaccinium ashei, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a benzoate ester, a member of resorcinols, a dimethoxybenzene and a methyl ester.
The molecule <smiles>[H][C@@]12[C@H](CC(=C)C3=C([C@H](C)CC3=O)[C@H]1OC(=O)C2=C)OC(=O)C(\C)=C\C</smiles> is A guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is tiglic acid.   It is also related to or classified as gamma-lactone . It is also related to or classified as enone . It is also related to or classified as enoate ester . It is also related to or classified as organic heterotricyclic compound, guaiane sesquiterpenoid.
The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)CC[C@@H](C(=O)/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as a Chaetomium metabolite and an antineoplastic agent. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
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)C4=CC=CC=C4)O</smiles> is an acyl-CoA(4-) that is the tetraanion of benzoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a benzoyl-CoA.
The molecule <smiles>CN(C[C@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3)C(=O)C4=CC=CC=N4</smiles> is N-[[(2R,3R,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-2-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>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)C(=O)C3CCCCC3</smiles> is N-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12[C@H](CC(C)=C3C(=O)C[C@@H](C)[C@]3(O)[C@H]1OC(=O)C2=C)OC(=O)C(\C)=C\C</smiles> is A guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is tiglic acid. It is also related to or classified as tertiary alcohol .   It is also related to or classified as gamma-lactone . It is also related to or classified as enoate ester . It is also related to or classified as organic heterotricyclic compound, guaiane sesquiterpenoid.
The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O</smiles> is a triterpenoid saponin that is hederagenin attached to an alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a triterpenoid saponin, a monosaccharide derivative, a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and an alpha-L-arabinopyranoside. It derives from a hederagenin. It derives from a hydride of an oleanane.
The molecule <smiles>CC(=O)C1=C2C(=CC(=N1)C(=O)N)C3=C(N2)C(=CC=C3)O</smiles> is a beta-carboline alkaloid that is 9H-beta-carboline substituted by acetyl group at position 1, a hydroxy group at position 8 and an aminocarbonyl at position 3. It has been isolated from Stellaria dichotoma var. lanceolata. It has a role as a plant metabolite. It is a beta-carboline alkaloid, an aromatic ketone, a monocarboxylic acid amide and a member of phenols.