mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)OP(=O)([O-])[O-]</smiles> is an acyl monophosphate(2-). It has a role as a bacterial metabolite. It is a conjugate base of an acetyl phosphate(1-).
The molecule <smiles>C(CCNC(=O)N)C[NH3+]</smiles> is an ammonium ion that is the conjugate acid of N-carbamoylputrescine, arising from protonation of the primary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-carbamoylputrescine.
The molecule <smiles>CC1(C(NC(=O)NC1=O)C2C=C3N2C(=O)N3)N</smiles> is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 5-amino-5-methyl-2,4-dioxodihydropyrimidin-6-yl group. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, an aminopyrimidine and an azabicycloalkane.
The molecule <smiles>CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N</smiles> is a dicarboximide that is a six-membered cyclic compound having ethyl and 4-aminophenyl substituents at the 3-position. It has a role as an antineoplastic agent, an adrenergic agent, an EC 1.14.14.14 (aromatase) inhibitor and an anticonvulsant. It is a dicarboximide, a member of piperidones and a substituted aniline. It derives from a piperidine-2,6-dione.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> is A steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by a hydroxy group at position 3, a methyl group at position 4 and oxo groups at positions 7 and 11 (the 3alpha,4alpha,5alpha stereoisomer). Isolated from Antrodia cinnamomea and Antrodia camphorata, it exhibits cytotoxic, anticholinergic and antiserotonergic activities. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of serotonergic antagonist. It has the role of cholinergic antagonist.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 11-oxo steroid . It is also related to or classified as 7-oxo steroid . It is also related to or classified as monocarboxylic acid, steroid acid.
The molecule <smiles>C[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is an N-acetyl-D-galactosaminyl group in which beta-D-Gal-(1->4)-beta-D-GlcNAc is linked beta(1->6) to the D-GalNAc group which has alpha-configuration at its anomeric centre. It is also related to or classified as N-acetyl-D-galactosaminyl group.
The molecule <smiles>COC=1C=CC(/C=C/C(=N/CCC=2C=CC(=C(C2)OC)OC)/O)=CC1O</smiles> is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enimidic acid. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCCCC/C=C/C=C\\CCCCCCCC(=O)[O-]</smiles> is an octadeca-9,11-dienoate that is the conjugate base of 9-cis,11-trans-octadecadienoic acid, formed by deprotonation of the carboxylic acid functional group. It is a conjugate base of a 9-cis,11-trans-octadecadienoic acid.
The molecule <smiles>C[C@@H]1CCOC(=O)/C=C/C=C\\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4</smiles> is a trichothecene antibiotic which incorporates a triester macrocyclic structure and an exocyclic methylene epoxide group. It is a trichothecene, a macrolide antibiotic, an epoxide, a macrotriolide and an organic heterotetracyclic compound.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4S,7S,8S)-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]urea. 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=C(\CC(O)=O)C(O)=O</smiles> is A dicarboxylic acid that is succinic acid substituted by a acetamidomethylidene group at position 2. Its functional parent is succinic acid. It is a conjugate acid of 2-(acetamidomethylidene)succinate(2-). It is also related to or classified as dicarboxylic fatty acid, acetamides, olefinic compound, dicarboxylic acid.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@]1([H])CC3=O)[C@H](C)CCC(=C)C(C)C(O)=O</smiles> is A steroid acid that is ergosta-8,24(28)-dien-26-oic acid substituted by a methyl group at position 4 and oxo groups at positions 3, 7 and 11 (the 4alpha,5alpha stereoisomer). Isolated from  Antrodia cinnamomea and Antrodia camphorata, it exhibits cytotoxic and anti-inflammatory activity. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite.  It is also related to or classified as 11-oxo steroid . It is also related to or classified as 3-oxo steroid . It is also related to or classified as 7-oxo steroid . It is also related to or classified as monocarboxylic acid, steroid acid, ergostanoid.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino disaccharide consisting of beta-D-galactose having an alpha-N-acetylneuraminyl residue attached at the 3-position. It is also related to or classified as alpha-Neu5Ac-(2->3)-D-Gal .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3=CN=CC=C3</smiles> is 2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-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>CCCCC1(C(=C(C2=C(O1)C=C(C=C2)OC(=O)C)C)C3=CC=C(C=C3)OC)CCCC</smiles> is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted butyl groups at positions 2 and 2, a methyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is an acetate ester, a member of chromenes and a monomethoxybenzene.
The molecule <smiles>OCC(CC=O)C(O)=O</smiles> is A 4-oxo monocarboxylic acid that is 4-oxobutanoic acid which is substituted by a hydroxymethyl group at position 2. Its functional parent is butyric acid. It is a conjugate acid of 2-(hydroxymethyl)-4-oxobutanoate.   It is also related to or classified as alpha-CH2-containing aldehyde . It is also related to or classified as 4-oxo monocarboxylic acid, 3-hydroxy monocarboxylic acid.
The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as capryl (decanoyl). It is a 1-O-acyl-sn-glycero-3-phosphocholine and a decanoate ester.
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@@H]1O</smiles> is 2-deoxy-2-fluoro-beta-D-glucose. Its functional parent is beta-D-glucose. It is also related to or classified as 2-deoxy-2-fluoro-D-glucopyranose .
The molecule <smiles>COc1cc(ccc1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1</smiles> is Eucommin A. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>[H][C@]12CC(C)(C)\C=C\C(=O)\C(C)=C\CC[C@@]1(C)O2</smiles> is A sesquiterpenoid that is the 2, 3-epoxy derivative of zerumbone. Isolated from  Zingiber zerumbet, it exhibits inhibitory activity against nitric oxide synthase. It has the role of metabolite. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. Its functional parent is zerumbone.  It is also related to or classified as epoxide .  It is also related to or classified as enone . It is also related to or classified as sesquiterpenoid, cyclic ketone.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is an N-acetyl-D-mannosamine having beta-configuration at its anomeric centre. It is also related to or classified as N-acetyl-D-mannosamine .
The molecule <smiles>C/C=C/C1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)O)(C)OC(=O)C3=C(C(=C(C=C3C)O)O)OC</smiles> is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. Isolated from Penicillium commune, it exhibits antibacterial activity. It has a role as an antibacterial agent and a Penicillium metabolite. It is an aromatic ether, an azaphilone, a benzoate ester, a member of catechols and a member of isochromenes.
The molecule <smiles>Cl[Hg]Cl</smiles> is A mercury coordination entity made up of linear triatomic molecules in which a mercury atom is bonded to two chlorines. Water-soluble, it is highly toxic. Once used in a wide variety of applications, including preserving wood and anatomical specimens, embalming and disinfecting, as an intensifier in photography, as a mordant for rabbit and beaver furs, and freeing gold from lead, its use has markedly declined as less toxic alternatives have been developed. It has the role of sensitiser. It is also related to or classified as mercury coordination entity.
The molecule <smiles>C([C@H]([C@@H](C(=O)O)N)O)Cl</smiles> is a chloroamino acid that is L-threonine in which one of the hydrogens of the terminal methyl group has been replaced by a chlorine. It is a chloroamino acid, a L-threonine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C1([C@H]([C@@H]([C@H]([C@H](O1)CO)O)O)O)O</smiles> is the pyranose form of D-idose. It is also related to or classified as D-idose .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> is N-[(4R,7R,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cc1c(C(O)=O)c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12</smiles> is A tetracenomycin that is 1-methyl-6,11-dioxo-6,11-dihydrotetracene-2-carboxylic acid bearing four hydroxy substituents at positions 3, 8, 10 and 12. It is a conjugate acid of tetracenomycin D3(1-). It is also related to or classified as phenols . It is also related to or classified as hydroxy monocarboxylic acid, tetracenomycin, tetracenequinones.
The molecule <smiles>Nc1nc2cnncc2[nH]1</smiles> is A organonitrogen heterocyclic compound that is 1H-imidazo[4,5-d]pyridazine substituted by an amino group at position 2. A guanidine alkaloid isolated from Anchinoe paupertas, it exhibits cytotoxic activity against human and murine tumor cell lines. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as alkaloid . It is also related to or classified as guanidines, organonitrogen heterocyclic compound.
The molecule <smiles>C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A D-rhamnopyranose having alpha-configuration at its anomeric centre. It is also related to or classified as D-rhamnopyranose .
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=C</smiles> is the S-vinylacetyl derivative of coenzyme A. Its functional parent is coenzyme A. It is a conjugate acid of vinylacetyl-CoA(4-). It is also related to or classified as butenoyl-CoA.
The molecule <smiles>C[NH+](C)CCOP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O</smiles> is an organophosphate oxoanion that is the conjugate base of CDP-N,N-dimethylethanolamine, obtained by deprotonation of the diphosphate OH groups and protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate base of a CDP-N,N-dimethylethanolamine.
The molecule <smiles>C(=O)([O-])[O-].[Ca+2]</smiles> is a calcium salt with formula CCaO3. It has a role as an antacid, a food colouring, a food firming agent and a fertilizer. It is a calcium salt, a carbonate salt and a one-carbon compound.
The molecule <smiles>C[C@H]1CC[C@@H](C[C@@H]1O)C(C)=C</smiles> is A dihydrocarveol with (1S,2S,4S)-stereochemistry. It has the role of plant metabolite. It is also related to or classified as dihydrocarveol .
The molecule <smiles>[H][C@@]12C[C@H](OC(C)=O)C(=C)[C@]1([H])[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C</smiles> is A sesquiterpene lactone that is decahydroazuleno[4,5-b]furan-2(3H)-one substituted by methylidene groups at positions 3, 6 and 9 and an acetlyoxy group at position 8. Isolated from Zaluzania triloba and Laurus nobilis, it exhibits trypanocidal activity. It has the role of metabolite. It has the role of trypanocidal drug.   It is also related to or classified as gamma-lactone .  It is also related to or classified as acetate ester . It is also related to or classified as organic heterotricyclic compound, guaiane sesquiterpenoid, sesquiterpene lactone.
The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@H]5O[C@@H](OC[C@H]6O[C@@H](O)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactohexaose in which the linkages between the six D-galactosyl residues are beta(1->6). It is also related to or classified as galactohexaose.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CC(=O)N)N)O)N</smiles> is an L-asparaginyl derivative that is the ester obtained by formal condensation of the carboxy group of L-asparagine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-asparagine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC</smiles> is a phosphatidylcholine 30:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and dodecananoyl respectively. It derives from an octadecanoic acid and a dodecanoic acid.
The molecule <smiles>CC(=O)OC(C(CC1=CC=C(C=C1)OC)O)C(CO)O</smiles> is a pentitol derivative that is 3-O-acetyl-1-deoxypentitol substituted by a 4-methoxyphenyl group at position 1. Isolated from the fermentation broth of Pseudomonas fluorescens and Pseudomonas putida, it exhibits anti-HSV-1 activity. It has a role as a metabolite and an anti-HSV-1 agent. It is a monomethoxybenzene, a triol, an acetate ester and a pentitol derivative.
The molecule <smiles>[H][C@@]1(OC[C@H]2O[C@@]([H])(O[C@H]3CC[C@@]4(C)[C@]([H])(C3)[C@@H](O)C[C@]3([H])[C@]4([H])CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](CO)CO5)[C@@H](C)[C@]43[H])[C@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A spirostanyl glycoside that is (3beta,5alpha,6alpha,25S)-spirostan-3,6,27-triol attached to a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl residue via a glycosidic linkage. Isolated from Yucca smalliana, it exhibits antifungal activity. It has the role of metabolite. It has the role of antifungal agent. It is also related to or classified as 6alpha-hydroxy steroid, 27-hydroxy steroid, oxaspiro compound, spirostanyl glycoside, organic heterohexacyclic compound, disaccharide derivative.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@@H](CO)O[C@@H](O[C@H]6[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactohexaose in which the linkages between the six D-galactosyl residues are beta(1->4). It is also related to or classified as galactohexaose.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=NC=CS3)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-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]([C@@H]([C@H]1[C@H]([C@H](C[C@](O1)(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)NC(=O)C)NC(=O)C)O</smiles> is a CMP-sugar having pseudaminic acid as the sugar component. It derives from a pseudaminic acid. It is a conjugate acid of a CMP-pseudaminate.
The molecule <smiles>CCCCC(CC)COS(=O)(=O)O</smiles> is an alkyl sulfate that is the mono(2-ethylhexyl) ester of sulfuric acid. It has a role as a surfactant and a carcinogenic agent. It derives from a 2-ethylhexan-1-ol. It is a conjugate acid of a 2-ethylhexyl sulfate(1-).
The molecule <smiles>O=CCc1c[nH]c2ccccc12</smiles> is an indoleacetaldehyde that is acetaldehyde in which one of the methyl hydrogens are replaced by a indol-3-yl group. It is an intermediate metabolite in the metabolism of tryptophan. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of bacterial metabolite. It has the role of human metabolite. It is also related to or classified as indoleacetaldehyde.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@]1([H])O[C@H](CO)[C@H](O)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A spirostanyl glycoside that is smilagenin attached to a O-beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Yucca gloriosa and Yucca guatemalensis, it exhibits antifungal activity. It has the role of metabolite. It has the role of antifungal agent. Its functional parent is (25R)-5beta-spirostan-3beta-ol. It is also related to or classified as oxaspiro compound, spirostanyl glycoside, organic heterohexacyclic compound, trisaccharide derivative.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A galactohexaose in which the linkages between the six D-galactosyl residues are beta(1->3). It is also related to or classified as galactohexaose.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CC3CC3</smiles> is 1-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1([C@@H](N[C@H](S1)[C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)CC2=CC=CC=C2)C(=O)O)C</smiles> is a compound obtained from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin by the amino group of L-cysteine. It is a thiazolidinedicarboxylic acid and a dicarboxylic acid. It derives from a benzylpenicillin and a L-cysteine.
The molecule <smiles>CCC(=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 an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of propionic acid. It has the role of metabolite. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is coenzyme A. Its functional parent is propionic acid. It is a conjugate acid of propionyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CC(O)OC1=CC=CC=C1.CC(O)OC1=CC=CC=C1.CC(O)OC1=CC=CC=C1.CC(O)OC1=CC=CC=C1.C(CC(CBr)(C#N)Br)C#N</smiles> is a preservative for cosmetics and toiletries containing two active ingredients, 1,2-dibromo-2,4-dicyanobutane and 2-phenoxyethanol in the ratio 1:4. It contains a 2-phenoxyethanol and a 2-bromo-2-(bromomethyl)pentanedinitrile.
The molecule <smiles>[C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@]([C@@H]([C@]5([C@@]2(N(CC=C5)CC3)[H])CC)OC(=O)C)(C(=O)OC)O)[H]</smiles> is vindoline. It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol .    It is also related to or classified as acetate ester . It is also related to or classified as vinca alkaloid, organic heteropentacyclic compound, alkaloid ester, tertiary amino compound.
The molecule <smiles>Oc1ccccc1-c1ccccc1</smiles> is A member of the class of hydroxybiphenyls that is biphenyl substituted by a hydroxy group at position 2. It is generally used as a post-harvest fungicide for citrus fruits. It has the role of environmental food contaminant. It has the role of antifungal agrochemical. It is also related to or classified as hydroxybiphenyls .
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@]1([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A spirostanyl glycoside that is smilagenin attached to a beta-D-glucopyranosyl-(1->2)-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Yucca gloriosa and Yucca guatemalensis, it exhibits antifungal activity. It has the role of metabolite. It has the role of antifungal agent. Its functional parent is (25R)-5beta-spirostan-3beta-ol. It is also related to or classified as oxaspiro compound, spirostanyl glycoside, organic heterohexacyclic compound, disaccharide derivative.
The molecule <smiles>CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O</smiles> is an O-acyl carbohydrate that consists of alpha-D-galactopyranose bearing five O-acetyl substituents. It has the role of insulin release inhibitor. Its functional parent is alpha-D-galactose. It is also related to or classified as O-acyl carbohydrate.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(5R,6S,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#22 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#22.
The molecule <smiles>O=C1C=2OC(C=3C=C(O)C(=CC3C2C(=O)C=4C1=C(O)C=C(O)C4)CO)(C)C</smiles> is Naphthgeranine E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C[C@H](CO)O</smiles> is a member of the class of beta-carbolines that is beta-carboline substituted by a (2R)-2,3-dihydroxypropyl group at position 1. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a plant metabolite. It is a member of beta-carbolines and a diol. It derives from a hydride of a beta-carboline.
The molecule <smiles>CCCCCCCCC(=O)C</smiles> is a methyl ketone that is decane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite. It derives from a hydride of a decane.