mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@@H]4[C@@]5([C@](O)(C([C@@H](O)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is 3-epiarigsugacin E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
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,7S,8R)-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>COc1cc(O)c(CC=C(C)C)cc1C(=O)[C@@H](O)Cc1ccc(O)cc1</smiles> is A member of the class of dihydrochalcones that is alpha-hydroxydihydrochalcone substituted by hydroxy groups at positions 4 and 4', a methoxy group at position 2' and a prenyl group at position 5'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of metabolite. It has the role of melanin synthesis inhibitor. It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as phenols .  It is also related to or classified as secondary alcohol . It is also related to or classified as monomethoxybenzene, dihydrochalcones.
The molecule <smiles>CC(=CCCOC(=O)C)C</smiles> is an acetate ester resulting from the formal condensation of the hydroxy group of 4-methylpent-3-en-1-ol with acetic acid. It is an acetate ester and an olefinic compound. It derives from a 4-methylpent-3-en-1-ol.
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)c1ccc(Cl)cc1Cl</smiles> is A  dichlorobenzoyl-CoA having 2,4-dichlorobenzoyl as the S-acyl group. Its functional parent is benzoyl-CoA. Its functional parent is 2,4-dichlorobenzoic acid. It is a conjugate acid of 2,4-dichlorobenzoyl-CoA(4-). It is also related to or classified as dichlorobenzoyl-CoA.
The molecule <smiles>COC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=CC=C3)O</smiles> is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 6. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as an antitubercular agent and a plant metabolite. It is a dihydroxyflavanone and a monomethoxyflavanone.
The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)O</smiles> is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 2, and 8 and by a methyl group at position 6. It is isolated from the leaves of Picramnia sellowii and Picramnia latifolia plants. It has a role as an antineoplastic agent, an antibacterial agent and a plant metabolite. It is a conjugate acid of a nataloe-emodin(1-).
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C\\C=C\\C=C\\[C@@H](CCCCCC(=O)O)O)O</smiles> is a docosanoid that is (8E,10E,12Z,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 7R and 14S. An intermediate of specialised proresolving mediators. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a secondary allylic alcohol, a docosanoid, a hydroxy polyunsaturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a (7R,14S)-dihydroxy-(8E,10E,12Z,16Z,19Z)-docosapentaenoate.
The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C</smiles> is A pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O</smiles> is an N(4)-glycosyl-L-asparagine in which the glycosyl component is specified as beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc.   It is also related to or classified as glucosaminoglycan . It is also related to or classified as N(4)-glycosyl-L-asparagine, glucosamine oligosaccharide.
The molecule <smiles>[Na+]</smiles> is A monoatomic monocation obtained from sodium. It has the role of cofactor. It has the role of human metabolite. It is also related to or classified as monoatomic monocation . It is also related to or classified as alkali metal cation, elemental sodium, monovalent inorganic cation.
The molecule <smiles>NC(=O)NC([O-])=O</smiles> is an organic anion resulting from the deprotonation of the carboxy group of urea-1-carboxylic acid. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as organic anion.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2CO)C(=O)CC3=CN=CC=C3)CNC(=O)C</smiles> is LSM-37997. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is (4S,7S,8S)-14-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)=CCc1cc(ccc1O)[C@H]1Oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2C(=O)[C@@H]1O</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 5, 7 and 4' and prenyl groups at positions 6, 8 and 3'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of metabolite. It has the role of melanin synthesis inhibitor. Its functional parent is (2S)-flavanone. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as dihydroflavonols . It is also related to or classified as tetrahydroxyflavanone.
The molecule <smiles>C1=CC(=C(C(=C1O)O)Cl)Cl</smiles> is a dichlorocatechol that is catechol in which the hydrogens at positions 3 and 4 are replaced by chlorines. It has a role as a bacterial xenobiotic metabolite.
The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])NC(=O)/C=C/C(=O)[O-]</smiles> is an alpha-amino-acid anion that is the conjugate base of N(3)-fumaroyl-(S)-2,3-diaminopropanoic acid; major species at pH 7.3. It is a conjugate base of a N(3)-fumaroyl-(S)-2,3-diaminopropanoic acid.
The molecule <smiles>O[C@@H]1CC([C@H]2C[C@@H](O)c3ccccc3C2=O)C(=O)c2ccccc12</smiles> is A ring assembly that consists of two units of 4-hydroxy-3,4-dihydronaphthalen-1(2H)-one joined at their C-2 position. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as tetralins, ring assembly, cyclic ketone.
The molecule <smiles>C=1(C(CO)=O)C=CC=CC1</smiles> is A monohydroxyacetophenone that is acetophenone in which one of the methyl hydrogens has been replaced by a hydroxy group. It is also related to or classified as primary alpha-hydroxy ketone .  It is also related to or classified as primary alcohol . It is also related to or classified as monohydroxyacetophenone.
The molecule <smiles>CC1=CC(=O)OC1CC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 4-carboxymethyl-3-methylbut-2-en-1,4-olide; major species at pH 7.3. It is a conjugate base of a 4-carboxymethyl-3-methylbut-2-en-1,4-olide.
The molecule <smiles>O[C@H]1[C@@H]([C@H]([C@@H](O)C1)C/C=C\CCCC(OC(C)C)=O)CC[C@@H](O)CCOC2=CC=CC=C2</smiles> is 17-phenoxy trinor Prostaglandin F2alpha isopropyl ester. It is also related to or classified as prostanoid .
The molecule <smiles>C([C@H]([C@H]([C@H](COP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion arising from deprotonation of both phosphate OH groups of D-ribitol 1-phosphate; major species at pH 7.3. It is a conjugate base of a D-ribitol 1-phosphate.
The molecule <smiles>CCCCCC(=O)/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)O</smiles> is a prostaglandins E. It derives from a prostaglandin E2. It is a conjugate acid of a 15-dehydro-prostaglandin E2(1-).
The molecule <smiles>CC(C)=CCc1cc(ccc1O)[C@H]1Oc2c(CC=C(C)C)c(O)c(CC=C(C)C)cc2C(=O)[C@@H]1O</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4' and prenyl groups at positions 6, 8 and 3'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of metabolite. It has the role of melanin synthesis inhibitor. Its functional parent is (2S)-flavanone. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as dihydroflavonols . It is also related to or classified as trihydroxyflavanone.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#23, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#23.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CCCCCCCCCCCCC(=O)O)O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2E)-hexadecenedioic acid. It derives from a hexadecanedioic acid. It is a conjugate acid of a (2E)-hexadecenedioyl-CoA(5-).
The molecule <smiles>C(COCCN)N</smiles> is a poly(ethylene glycol) terminated with -NH2 groups. It is a poly(ethylene glycol) derivative and a primary amino compound.
The molecule <smiles>COC(=O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O</smiles> is A member of the class of naphthols that is naphthalen-1-ol substituted by a beta-D-glucopyranosyloxy residue at position 4 and a methoxycarbonyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as naphthols, aromatic ester, monosaccharide derivative.
The molecule <smiles>NCC(N)C(O)=O</smiles> is A diamino acid that is alanine in which one of the hydrogens of the methyl group is replaced by an amino group. It has the role of Escherichia coli metabolite. Its functional parent is propionic acid. It is a conjugate acid of 3-aminoalaninate. It is also related to or classified as alanine derivative, beta-amino acid, diamino acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>CC1=C(SC(=C1C(=O)NCC=C)[Si](C)(C)C)C</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group from 4,5-dimethyl-2-(trimethylsilyl)thiophene-3-carboxlic acid with the amino group of allylamine. A fungicide seed dressing for cereals used mainly to control 'take-all'. It has a role as an antifungal agrochemical. It is a member of thiophenes, an organosilicon compound, a monocarboxylic acid amide, an olefinic compound and an amide fungicide.
The molecule <smiles>COC1=CC=CC(=C1)CN2[C@@H]([C@H](C23CN(C3)C(=O)C4CCCCC4)C5=CC=CC=C5)CO</smiles> is cyclohexyl-[(2S,3R)-2-(hydroxymethyl)-1-[(3-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O([C@@H]1O[C@H]([C@@H](O)[C@@H](O)[C@@H]1O)C)C[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. Its functional parent is N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CC(C)=CCc1cc2C(=O)[C@H](O)[C@H](Oc2c(CC=C(C)C)c1O)c1ccc(O)cc1</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4' and prenyl groups at positions 6 and 8. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of metabolite. It has the role of melanin synthesis inhibitor. Its functional parent is (2S)-flavanone. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as dihydroflavonols . It is also related to or classified as trihydroxyflavanone.
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H](C1=O)O)O)O)COP(=O)(O)O</smiles> is a cyclitol phosphate that is validone carrying a single monophosphate substituent at position 7. It is a cyclitol phosphate, a triol and a hydroxycyclohexanone. It derives from a validone. It is a conjugate acid of a validone 7-phosphate(2-).
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O</smiles> is a glycosylmannose that is beta-D-mannopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. It is a glycoside and a glycosylmannose.
The molecule <smiles>CC(=O)OC[C@H]1O[C@@H](Oc2cc3C(=O)c4cc(O)ccc4C(=O)c3c(O)c2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A dihydroxyanthraquinone that is 9,10-anthraquinone substituted by hydroxy groups at positions 4 and 7, a hydroxymethyl group at position 3 and a 6-O-acetyl-beta-D-glucopyranosyloxy residue at position 2. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as dihydroxyanthraquinone . It is also related to or classified as acetate ester . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>C1=CC=CC=C1CC=NO</smiles> is an aldoxime resulting from the formal condensation of the aldehyde moiety of phenylacetaldehyde with hydroxylamine. Its functional parent is phenylacetaldehyde. It is also related to or classified as aldoxime .
The molecule <smiles>C/C=C\\1/C[NH+]2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC</smiles> is an ammonium ion that is the conjugate acid of akuammicine, arising from the protonation of the tertiary amino group. It is a conjugate acid of an akuammicine.
The molecule <smiles>O1[C@@H](OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose joined in sequence by a (1->6) glycosidic bond. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>CC(C)=CCc1cc2C(=O)C[C@H](Oc2c(CC=C(C)C)c1O)c1ccc2OC(C)(C)C=Cc2c1</smiles> is A monohydroxyflavanone that is flavanone substituted with a hydroxy group at position 7, prenyl groups at positions 6 and 8 and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 3' and 4'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has the role of metabolite. It has the role of melanin synthesis inhibitor. It is also related to or classified as monohydroxyflavanone.
The molecule <smiles>CCOC(N)=O</smiles> is A carbamate ester obtained by the formal condensation of ethanol with carbamic acid. It has been found in alcoholic beverages. It has the role of mutagen. It has the role of fungal metabolite. It is also related to or classified as carbamate ester.
The molecule <smiles>CCCCCCCC[C@@H]([C@@H](CCCCCCCC(=O)O)O)O</smiles> is a dihydroxy monocarboxylic acid that is octadecanoic acid in which the two hydroxy groups are located at positions 9R and 10S. It has a role as a Brassica napus metabolite. It is a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It derives from an octadecanoic acid. It is an enantiomer of a (9S,10R)-dihydroxyoctadecanoic acid.
The molecule <smiles>C/C(=C(\\C)/C(=O)[O-])/C(=O)[O-]</smiles> is a dicarboxylic acid dianion that is obtained from dimethylmaleic acid by removal of a proton from each of the carboxylic acid groups. It derives from a maleate(2-). It is a conjugate base of a dimethylmaleic acid.
The molecule <smiles>COc1ccc2C(=O)c3c(O)c(C)c(O)cc3C(=O)c2c1</smiles> is A member of the class of hydroxyanthraquinones that is 9,10-anthraquinone substituted by hydroxy groups at positions 1 and 3, a methyl group at position 2 and a methoxy group at position 6. It has been isolated from the roots of Rubia yunnanensis. It has the role of metabolite. It has the role of plant metabolite.  It is also related to or classified as dihydroxyanthraquinone . It is also related to or classified as aromatic ether.
The molecule <smiles>O=C1[C@]2([C@](O[C@H](C1)O)(C=CC=3[C@@H]2[C@@H](OC(=O)[C@H]([C@@H](O)/C(=C/C=C/C(=C/C=C/C(=O)O)/C)/C)C)C[C@@H](C3)C)C)C</smiles> is Calbistrin A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C/C(=C\\C=C\\C(=C\\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)[O-])OC(=O)C)C)C)\\C)/C=C/C(C(C)(C)O)OC.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of globostellatic acid C. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It contains a globostellatate C(1-).
The molecule <smiles>COc1ccc(CC=C)cc1OC</smiles> is O-methyleugenol. Its functional parent is eugenol. It is also related to or classified as phenylpropanoid.
The molecule <smiles>COC1=C2N=C3C=CC=C(O)C3=NC2=CC=C1</smiles> is A member of the class of phenazines that is phenazine substituted by a hydroxy group at position 1 and a methoxy groups at position 6. It is a bacterial metabolite found in Streptomyces thioluteus and exhibits weak antibacterial activity. It has the role of marine metabolite. It has the role of bacterial metabolite. It is also related to or classified as organic hydroxy compound, aromatic ether, phenazines.
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)C(=O)COC</smiles> is N-[(4R,7S,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-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>COc1cc(O)ccc1[C@@H]1CC(=O)c2c(O)cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O1</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by a lavandulyl group at position 8, hydroxy groups at positions 5, 7 and 4' and a methoxy group at position 2'. Isolated from the roots of Sophora flavescens and Sophora leachiana, it exhibits antineoplastic and antimalarial activity. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of antimalarial. Its functional parent is (2S)-flavanone. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as monomethoxyflavanone, trihydroxyflavanone.
The molecule <smiles>CSCC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a dipeptide composed of L-glutamic acid and L-methionine joined by a peptide linkage. It has a role as a human metabolite. It derives from a L-glutamic acid and a L-methionine. It is a conjugate acid of a gamma-Glu-Met(1-).
The molecule <smiles>CCN(CC)CCNC(=O)C1=CC=C(C=C1)NO</smiles> is a benzamide obtained via formal condensation of 4-hydroxylaminobenzoic acid and 2-(diethylamino)ethylamine; a metabolite in liver microsomes. It has a role as a drug metabolite. It is a member of benzamides and a member of hydroxylamines.
The molecule <smiles>CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=CC[C@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpenoid saponin with rubiarbonol A as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has the role of plant metabolite. Its functional parent is rubiarbonol A. It is also related to or classified as beta-D-glucoside . It is also related to or classified as pentacyclic triterpenoid, triol, triterpenoid saponin, disaccharide derivative.
The molecule <smiles>CN1CCCCN2[C@H](C1)[C@@H]([C@@H]2CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> is [(8S,9S,10R)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC(=C3)OC)O)O</smiles> is a trihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1, 4 and 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from Chaetomium globosum and other fungal species. It has a role as a fungal metabolite and a Chaetomium metabolite. It is an aromatic ether and a trihydroxyanthraquinone.
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=CC(O)C1O</smiles> is an aroyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,3-dihydroxy-2,3-dihydrobenzoic acid. Its functional parent is benzoyl-CoA. Its functional parent is 2,3-dihydroxy-2,3-dihydrobenzoic acid. It is a conjugate acid of 2,3-dihydroxy-2,3-dihydrobenzoyl-CoA(4-). It is also related to or classified as aroyl-CoA.
The molecule <smiles>Cc1cc(O)cc(O)c1C([O-])=O</smiles> is A dihydroxybenzoate that is the  conjugate base of o-orsellinic acid. It is also related to or classified as dihydroxybenzoate .
The molecule <smiles>CC(C)=CCC(Cc1c(O)cc(O)c2c1oc(-c1ccc(O)cc1)c(O)c2=O)C(C)=C</smiles> is A tetrahydroxyflavone that is kaempferol substituted by a lavandulyl group at position 8. Isolated from Sophora flavescens, it exhibits antioxidant activity. It has the role of metabolite. It has the role of EC 1.1.1.21 (aldehyde reductase) inhibitor. It has the role of radical scavenger. Its functional parent is kaempferol. It is also related to or classified as flavonols . It is also related to or classified as tetrahydroxyflavone .
The molecule <smiles>CC1(C)C=CC2=C(C=C(C(/C=C/C(C3=CC=CC=C3)=O)=C2OC)OC4C(C(C(C(C(=O)O)O4)O)O)O)O1</smiles> is 3,4,5-trihydroxy-6-{[5-methoxy-2,2-dimethyl-6-(3-oxo-3-phenylprop-1-en-1-yl)-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
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)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O)O)O</smiles> is a polyprenyl glycosyl phosphate consisting of alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of an alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-).
The molecule <smiles>C1CCN2[C@@H](CN(C1)CC3CCOCC3)[C@@H]([C@H]2CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5F</smiles> is [(8R,9S,10S)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.