mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CC[C@]2([C@H]([C@]1(C)CCC(C)(C=C)OC)CCC=C2C)C</smiles> is a diterpenoid that is (+)-kolavelool in which the tertiary hydroxy hydrogen has been replaced by a methyl group. It has a role as a bacterial metabolite. It is a diterpenoid, a member of octahydronaphthalenes and an ether. It derives from a (+)-kolavelool.
The molecule <smiles>Oc1ccccc1Cc1ccc(O)c(Cc2ccc(O)c(Cc3c(O)c(Cc4cc(Cc5ccccc5O)ccc4O)c4O[C@@H](CC(=O)c4c3O)c3ccccc3)c2)c1</smiles> is Sarmentosumin D. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>CCCCCCCCCC(O)CCCCCCCCCCCC(O)=O</smiles> is A C22 hydroxy fatty acid with the hydroxy group at the 13-position and intermediate in the synthesis of sophorosyloxydocosanoate; a yeast glycolipid with potential medical and chemical engineering applications. Its functional parent is docosanoic acid. It is a conjugate acid of 13-hydroxydocosanoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy fatty acid.
The molecule <smiles>CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O</smiles> is an erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. It derives from an erythronolide A. It is a conjugate base of an erythromycin C(1+).
The molecule <smiles>O=C1N/C(/C(=O)N2C1CCC2)=C/C</smiles> is (S)-3-Ethylidenehexahydropyrrolo[1,2-a]pyrazine-1,4-dione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1[C@]2([C@]3([C@@]4([C@@]([C@H]([C@@]1(C)C([C@H]4O)=O)S(O)(=O)=O)(O[C@@]2([C@H](O)C3)[H])[H])CO)C)O</smiles> is DON-sulfonate 1. Its functional parent is deoxynivalenol. It is also related to or classified as trichothecene .
The molecule <smiles>CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@@H]1O[C@H](CO)[C@@H](O[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]2O)[C@H](O)[C@H]1O)CS(=O)(=O)CCCCCCCCCCCCCCCC</smiles> is A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group. It is also related to or classified as glycoside . It is also related to or classified as sulfone . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>CC(C)=CC\C=C(\C)C1CCC(C)=CC1</smiles> is the (Z)-stereoisomer of alpha-bisabolene. It has the role of plant metabolite. It is also related to or classified as alpha-bisabolene .
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-40:5 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl respectively. It is a phosphatidylcholine O-40:5 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid.
The molecule <smiles>Oc1ccccc1Cc1ccc(O)c(Cc2ccc(O)c(Cc3ccc(O)c(Cc4c(O)c(Cc5ccccc5O)c5O[C@@H](CC(=O)c5c4O)c4ccccc4)c3)c2)c1</smiles> is Sarmentosumin C. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>[H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](OC(C)=O)C31)c1ccccc1N[C@@]24[H]</smiles> is an indole alkaloid obtained by formal acetylation of the 17-hydroxy group of norajmaline. Its functional parent is norajmaline. It is also related to or classified as secondary alcohol .     It is also related to or classified as acetate ester .   It is also related to or classified as hemiaminal . It is also related to or classified as bridged compound, organonitrogen heterocyclic compound, organic heteropolycyclic compound, indole alkaloid, secondary amino compound, tertiary amino compound.
The molecule <smiles>CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)O</smiles> is an organic heteropentacyclic compound that is ibogamine in which the indole hydrogen para to the indole nitrogen has been replaced by a hydroxy group. It is the primary (and long-lived) metabolite of ibogaine, the psychoactive indole alkaloid found in the African rainforest shrub Tabernanthe iboga. It has a role as a psychotropic drug, a serotonin uptake inhibitor, a NMDA receptor antagonist and a kappa-opioid receptor agonist. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a tertiary amino compound and a secondary amino compound. It derives from an ibogaine. It is a conjugate base of a noribogaine(1+).
The molecule <smiles>S1S[C@H](C=2C3=C(C=CC=C3)NC2)[C@@]4(O)C(N([C@@]1(C(=O)N4)C)C)=O</smiles> is Lasiodipline D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> is A glycosylgalactose consisting of a beta-D-galactofuranose residue and a D-galactopyranose residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is D-galactopyranose. Its functional parent is beta-D-galactofuranose. It is also related to or classified as glycosylgalactose.
The molecule <smiles>N[C@@H](CCC(=O)N[C@H]1CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCNC(=O)CNC1=O)C(O)=O</smiles> is an organic disulfide resulting from the formal oxidative coupling of the thiol groups of N(1),N(8)-bis(glutathionyl)-spermidine from the insect-parasitic trypanosomatid Crithidia fasciculata. Its functional parent is trypanothione. It is also related to or classified as organic disulfide .
The molecule <smiles>C1=CC(=CC=C1C(=C(Cl)Cl)C(=O)/C=C/C(=C(/C(=O)O)\\O)/Cl)Cl</smiles> is an oxo monocarboxylic acid that is 3,8,8-trichloroocta-2,4,7-trienoic acid substituted by a 4-chlorophenyl group at position 7, a hydroxy group at position 2 and an oxo group at position 6. It is a member of monochlorobenzenes, an oxo monocarboxylic acid and an enol. It is a conjugate acid of a 6-oxo-2-hydroxy-7-(4'-chlorophenyl)-3,8,8-trichloroocta-2E,4E,7E-trienoate.
The molecule <smiles>Oc1ccccc1Cc1ccc(O)c(Cc2ccc(O)c(Cc3c(O)c(Cc4ccccc4O)c4O[C@@H](CC(=O)c4c3O)c3ccccc3)c2)c1</smiles> is Sarmentosumin B. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>C1=CC(=CN=C1)/C=C/C2=CNC3=C2C=CC(=C3)F</smiles> is a fluoroindole that is 6-fluoroindole in which the hydrogen at position 3 has been replaced by a 2-(pyridin-3-yl)vinyl group (trans configuration). It is a selective inhibitor of tryptophan 2,3-dioxygenase (TDO), which directs the conversion of trypophan to kynurenin. It has a role as an EC 1.13.11.11 (tryptophan 2,3-dioxygenase) inhibitor. It is a fluoroindole, a member of pyridines and an olefinic compound.
The molecule <smiles>[H]C(CCCCCCCCCCCCC)=C([H])C(O)C(N)CO</smiles> is A 2-aminooctadecene-1,3-diol having its double bond at position 4. It is also related to or classified as 2-aminooctadecene-1,3-diol.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(2-methoxyphenyl)-3-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-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>CCNS(=O)(=O)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 sulfonamide obtained by the formal condensation of perfluorooctane-1-sulfonic acid with ethylamine. It has a role as an environmental contaminant, a xenobiotic, an acaricide and an insecticide. It derives from a perfluorooctane-1-sulfonic acid and an ethylamine.
The molecule <smiles>CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC</smiles> is a phosphatidylcholine 24:0 in which the acyl groups specified at positions 1 and 2 are tridecanoyl and undecanoyl respectively. It derives from a tridecanoic acid and an undecanoic acid.
The molecule <smiles>Oc1ccccc1Cc1ccc(O)c(Cc2ccc(O)c(Cc3c(O)c(Cc4ccccc4O)c(O)c4C(=O)C[C@H](Oc34)c3ccccc3)c2)c1</smiles> is Sarmentosumin A. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>C1(=C(C=C(C=C1Br)Cl)C(=O)N[C@H](C2CC2)C)NC(=O)C=3N(N=C(C3)Br)C4=NC=CC=C4Cl</smiles> is A 3-bromo-N-{2-bromo-4-chloro-6-[(1-cyclopropylethyl)carbamoyl]phenyl}-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide that has (S)-configuration. It is also related to or classified as 3-bromo-N-{2-bromo-4-chloro-6-[(1-cyclopropylethyl)carbamoyl]phenyl}-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide .
The molecule <smiles>CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)O</smiles> is an N-sulfonylurea in which the sulfur atom is attached to a 2-carboxythiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. The corresponding methyl ester, known as thifensulfuron-methyl, is used as a post-emergence herbicide for the control of grass and broad-leaved weeds. It has a role as a herbicide and an agrochemical. It is a N-sulfonylurea, a member of 1,3,5-triazines and a thiophenecarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is an ultra-long-chain primary fatty alcohol that is triacontane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It is also related to or classified as ultra-long-chain primary fatty alcohol . It is also related to or classified as fatty alcohol 30:0 .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is 1-[(4R,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(2-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(C(O)=O)=CC=C(N)C=C1</smiles> is an aminobenzoic acid in which the amino group is para to the carboxy group. It has the role of allergen. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. Its functional parent is benzoic acid. It is a conjugate acid of 4-aminobenzoate. It is also related to or classified as aminobenzoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CS(=O)(=O)CCCCCCCCCCCCCCCC</smiles> is A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group. It is also related to or classified as glycoside . It is also related to or classified as sulfone . It is also related to or classified as disaccharide derivative.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an amino disaccharide comprising a beta-D-mannosyl residue linked (1->3) to an N-acetyl-D-glucosamine residue at the reducing end. It is an amino disaccharide, a glucosamine oligosaccharide, a glycosylglucose derivative and a member of acetamides. It derives from a N-acetyl-alpha-D-glucosamine and an alpha-D-mannose.
The molecule <smiles>COc1ccc(cc1OC)[C@@H](O)[C@@H](C)Oc1ccc(\C=C\C)cc1OC</smiles> is (-)-(7R,8R)-Virolin. It has the role of metabolite. It is also related to or classified as phenylpropanoid.
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)O[C@@H]3[C@H]([C@@H]([C@H](OC3O)CO)O)O)CO)O)O)O)O)O</smiles> is a glucotriose consisting of beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->3) and (1->2) glycosidic bonds. It derives from an alpha-D-Glcp-(1->2)-D-Glcp.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3[C@H]4[C@]5(O[C@@H](C([C@@H]4[C@H]1O)=O)CC5)C)C)CC(C)C</smiles> is Flavichalasine D. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=N4</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC[C@H](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)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-CoA(4-).
The molecule <smiles>COc1cc(cc(OC)c1O[C@H](C)[C@H](O)c1cc(OC)c(OC)c(OC)c1)\C=C\C</smiles> is (7R,8R)-Polysphorin. It has the role of metabolite. It is also related to or classified as phenylpropanoid.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)[C@H](C)O</smiles> is the (20S)-stereoisomer of 17,20-dihydroxypregn-4-en-3-one. It has the role of mouse metabolite. It is also related to or classified as 17,20-dihydroxypregn-4-en-3-one .
The molecule <smiles>C1C=C(C=CC1O)CC(=O)C(=O)[O-]</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3,4-dihydro-4-hydroxyphenylpyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a pyruvate. It is a conjugate base of a 3,4-dihydro-4-hydroxyphenylpyruvic acid.
The molecule <smiles>[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C</smiles> is A 17alpha-hydroxy steroid that is the 17alpha-hydroxy derivative of progesterone. It has the role of metabolite. It has the role of progestin. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is progesterone. It is also related to or classified as 17alpha-hydroxy-C21-steroid . It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as 17alpha-hydroxy steroid.
The molecule <smiles>OC1C=Cc2c(ccc3ccccc23)C1O</smiles> is 1,2-dihydrophenanthrene-1,2-diol. Its functional parent is phenanthrene-1,2-diol. It is also related to or classified as dihydrophenanthrenediol.
The molecule <smiles>O(C=1C(O)=C(C=CC1)/C=C/CO)C</smiles> is 2-(3-hydroxyprop-1-en-1-yl)-6-methoxyphenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@@H]1OC[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O[C@@H]6O[C@@H]([C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(C)=O)[C@@H](O)[C@@H]6O)C(O)=O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A linear heptasaccharide glycosyl group consisting of two N-acetylgalactosamine residues (one of which is sulfated at the 4-position), one iduronic acid residue, one glucuronic acid residue and two galactosyl residues linked to a xylosyl residue at the reducing end. It is also related to or classified as glycosyl group.
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)CC4=CN=CN=C4</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-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>CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)I</smiles> is a carbohydrazide obtained by formal condensation of the carboxy group of 1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid with the amino group of 1-aminopiperidine. An antagonist at the CB1 cannabinoid receptor. It has a role as a CB1 receptor antagonist, an apoptosis inducer, an antidepressant and an antineoplastic agent. It is a member of pyrazoles, a dichlorobenzene, an organoiodine compound, an amidopiperidine and a carbohydrazide.
The molecule <smiles>COc1cc(ccc1O)[C@@H](O)[C@@H](CO)Oc1ccc(CCCO)cc1OC</smiles> is (7R,7R)-4,7,9,9'-tetrahydroxy-3,3'-dimethoxy-8-O-4'-neolignan. It has the role of metabolite. It is also related to or classified as phenylpropanoid.
The molecule <smiles>C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O</smiles> is 1-[3-(Piperidin-1-yl)propyl]-1,3-dihydro-2H-benzimidazol-2-one in which the 4-position of the piperidine ring is substituted by a 5-chloro-1,3-dihydro-2H-benzimidazol-2-on-1-yl group. A dopamine antagonist, it is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The free base is used in oral suspensions, while the maleate salt is used in tablet preparations. It has a role as an antiemetic and a dopaminergic antagonist. It is a member of benzimidazoles and a heteroarylpiperidine.
The molecule <smiles>O(C=1C=C(CC)C(O)=C(O)C1O)C</smiles> is 4-ethyl-6-methoxybenzene-1,2,3-triol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
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)C1=CC(O)CC=C1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxycyclohexa-1,5-diene-1-carboxylic acid. Its functional parent is cyclohexa-1,5-diene-1-carbonyl-CoA. It is a conjugate acid of 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4-). It is also related to or classified as hydroxyacyl-CoA.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3[C@H]4[C@](O)(CC[C@H](C[C@H]4C1)O)C)C)CC(C)C</smiles> is Flavichalasine B. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O</smiles> is a amino disaccharide consisting of N-acetylneuaminic acid and D-galactopyranose joined by a (2->3) glycosidic bond. It is a member of neuraminic acids, a partially-defined glycan, an amino disaccharide, a member of acetamides and a monocarboxylic acid.
The molecule <smiles>COc1cc(ccc1O)[C@H](O)[C@H](CO)Oc1ccc(CCCO)cc1OC</smiles> is (7S,8S)-4,7,9,9'-Tetrahydroxy-3,3'-dimethoxy-8-O-4'-neolignan. It has the role of metabolite. It is also related to or classified as phenylpropanoid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)OS(=O)(=O)O)O</smiles> is a UDP-N-acetyl-D-galactosamine 4-sulfate in which the anomeric centre of the galactosamine fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-galactosamine 4-sulfate(3-).
The molecule <smiles>OC(=O)C(\O)=C/C=C\C(=O)Oc1ccccc1O</smiles> is 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoic acid. Its functional parent is sorbic acid. It is a conjugate acid of 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoate. It is also related to or classified as 6-oxo monocarboxylic acid, 2-hydroxy monocarboxylic acid.
The molecule <smiles>[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1)C1=CC(=O)OC1</smiles> is A cardenolide glycoside that consists of strophanthidin having a beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl moiety attached at position 3. Its functional parent is strophanthidin. It is also related to or classified as steroid aldehyde, 14beta-hydroxy steroid, cardenolide glycoside, 19-oxo steroid, 5beta-hydroxy steroid, steroid saponin.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid. It is a member of the n-6 PUFA and is the product of linoleic acid metabolism. It has a role as a mouse metabolite. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA(4-).
The molecule <smiles>COc1ccc(cc1OC)[C@H]1O[C@@H]([C@@H](C)[C@@H]1C)c1cc(OC)c(OC)c(OC)c1</smiles> is 5-Methoxygalbelgin. It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)N=O</smiles> is an N-nitrosourea that is an antibiotic produced by Streptomyces achromogenes. It is used as an antineoplastic agent and to induce diabetes in experimental animals. It has a role as an antineoplastic agent, an antimicrobial agent, a DNA synthesis inhibitor and a metabolite. It is a N-acylglucosamine and a member of N-nitrosoureas.
The molecule <smiles>C1=C[C@@]2([C@@]([C@@]3([C@]1([C@@]4([C@](C3)([H])C=CC(C=5C(=O)N[C@@](CCCNC(C=CC4)=O)(C5O)[H])=O)[H])[H])[H])(C[C@H]([C@H]2CC)C)[H])[H]</smiles> is A polyketide macrolactam containing a tetramic acid (pyrrolidine-2,4-dione) ring system. It is isolated from Streptomyces as an antibiotic with  antiprotozoal and cytotoxic activities. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of antiprotozoal drug. It has the role of apoptosis inducer. It has the role of bacterial metabolite. It is also related to or classified as lactam . It is also related to or classified as polyketide .  It is also related to or classified as enone . It is also related to or classified as organic heteropentacyclic compound, azamacrocycle.
The molecule <smiles>CC1=C(C(=CC=C1)C)NC(=O)CNC2=CC(=CC(=C2)C)C</smiles> is an amino acid amide obtained by the formal condensation of 2,6-dimethylaniline with N-(3,5-dimethylphenyl)glycine. It is a glycine derivative and an amino acid amide. It derives from a glycinamide, a 2,6-dimethylaniline and a N-(3,5-dimethylphenyl)glycine.
The molecule <smiles>COc1ccc(cc1OC)[C@H]1O[C@H]([C@@H](C)[C@@H]1C)c1ccc(OC)c(OC)c1</smiles> is Veraguensin. It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](CC[C@@]3([H])[C@]1([H])CCc1cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)ccc21)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is A derivative of 17alpha-estradiol having beta-glucosiduronic acid and N-acetyl-beta-D-glucosaminyl groups attached at the 3- and 17-positions respectively. Its functional parent is 17alpha-estradiol. It is a conjugate acid of 17alpha-(N-acetyl-D-glucosaminyl)estradiol 3-glucosiduronate. It is also related to or classified as steroid glucosiduronic acid.