mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is 1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)[C@@](CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC.Cl</smiles> is a hydrochloride salt resulting from the reaction of equimolar amounts of dexverapamil and hydrogen chloride. It competitively inhibits the multidrug resistance efflux pump P-glycoprotein (MDR-1, EC 3.6.3.44), thereby potentially increasing the effectiveness of a wide range of antineoplastic drugs which are inactivated by MDR-1 mechanisms. Dexverapamil hydrochloride exhibits lower calcium antagonistic activity and toxicity than racemic verapamil hydrochloride. It has a role as an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor. It contains a dexverapamil(1+). It is an enantiomer of a (S)-verapamil hydrochloride.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\C=C\c3ccc(O)cc3)c([O-])c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A phenolate anion obtained by deprotonation of one of the two ortho-hydroxy groups of 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@H]7OC(C(O)=O)=C(O)C(O)C7O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)[C@H](O)[C@H]1OS(O)(=O)=O)C(O)=O</smiles> is an oligosaccharide derivative that is an octasaccharide derivative consisting of an irregular string of NHAcetyl-substituted and O-sulfated monosaccharide residues with a Delta(4,5)HexUAalpha1-3GalNAc(6-O-sulfate) disaccharide unit at the non-reducing end. It has been isolated from a partial chondroitinase ABC digest of a commercial shark cartilage chondroitin sulfate (CS-C) preparation. It has the role of mimotope. It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>[C@@]1([C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O)O)C)([H])[C@]2(CC[C@]3([C@@](C[C@@H]([C@]4(C[C@@H](CC[C@@]43C)O)[H])O)([C@@]2(CC1)[H])[H])[H])C</smiles> is 6alpha-hydroxytyphasterol. It is also related to or classified as (22S)-22-hydroxy C28-steroid . It is also related to or classified as brassinosteroid, 3alpha-sterol, 6alpha-hydroxy steroid, 23-hydroxy steroid, 22-hydroxy steroid.
The molecule <smiles>CCCCCCCC/C=C/CCCCCCCCC(=O)[O-]</smiles> is a monounsaturated fatty acid anion that is the conjugate base of 10-nonadecenoic acid. It has a role as a human metabolite. It is a long-chain fatty acid anion, a monounsaturated fatty acid anion and a straight-chain fatty acid anion. It is a conjugate base of a 10-nonadecenoic acid.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a myricetin O-glucoside that is myricetin with a beta-D-glucosyl residue attached at position 7. It has a role as a metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a myricetin O-glucoside, a pentahydroxyflavone and a member of flavonols. It derives from a beta-D-glucose.
The molecule <smiles>[C@@H]1(N2C(NC(=O)C=C2)=O)OC(COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])=C[C@H]1O</smiles> is A modified UTP nucleotide lacks a hydroxyl group at the 3' carbon of the ribose moiety; major microspecies at pH 7.3. Its functional parent is UTP(4-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(C)C1=CC(=C(C=C1O)O)C(=O)N2CC3=C(C2)C=C(C=C3)CN4CCN(CC4)C</smiles> is a member of the class of isoindoles that is isoindole in which the amino group has been acylated by a 2,4-dihydroxy-5-isopropylbenzoyl group and in which position 5 of the isoidole moiety has been substituted by a (4-methylpiperazin-1-yl)methyl group. A second-generation Hsp90 inhibitor. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of resorcinols, a member of benzamides, a tertiary carboxamide, a member of isoindoles and a N-alkylpiperazine.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)\C=C\c3ccc(O)c(O)c3)c([O-])c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A phenolate anion that is the conjugate base of 2',3,4,4',6'-pentahydroxychalcone 4'-O-beta-D-glucoside, obtained by selective deprotonation of the phenolic hydroxy group at position 2'; major species at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>CCC(=O)N1[C@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(CC)C(=O)C3=CC(=CC=C3)F</smiles> is N-ethyl-3-fluoro-N-[[(2R,3R,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]benzamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H](COS(O)(=O)=O)[C@H](O)[C@H](O[C@H]7OC(C(O)=O)=C(O)C(O)C7OS(O)(=O)=O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)C(O)=O)[C@H]4NC(C)=O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> is an oligosaccharide derivative that is a derivative of an octasaccharide consisting of GlcUAbeta1-3GalNAc(6-O-sulfate) disaccharide units with a Delta(4,5)HexUA(2-O-sulfate)alpha1-3GalNAc(6-O-sulfate) disaccharide unit at the non-reducing end.  It has been isolated from a partial chondroitinase ABC digest of a commercial shark cartilage chondroitin sulfate (CS-C) preparation. It has the role of mimotope. It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)N/N=C/C3=CC4=NC=CN=C4C=C3)N</smiles> is a D-tryptophan derivative obtained by formal condensation of the carboxy group of D-tryptophan with the amino group of (quinoxalin-6-yl)methylidenehydrazide. It directly targets the Rho GEF binding domain, thereby preventing Rho from interacting with its GEFs It has a role as a RhoA inhibitor, a RhoC inhibitor and an antineoplastic agent. It is a D-tryptophan derivative, a quinoxaline derivative and a hydrazone.
The molecule <smiles>C(C(C(=O)O)OP(=O)(O)O)O</smiles> is a monophosphoglyceric acid having the phospho group at the 2-position. It is a monophosphoglyceric acid and a tetronic acid derivative. It derives from a glyceric acid. It is a conjugate acid of a 2-phosphoglycerate(3-).
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe]</smiles> is heme b in which the iron has oxidation state +2. It has a role as a human metabolite and a cofactor. It is a heme b and a ferroheme. It is a conjugate acid of a ferroheme b(2-).
The molecule <smiles>[O-][N+](=O)c1cccc(c1)[N+]([O-])=O</smiles> is A dinitrobenzene that is benzene disubstituted at positions 1 and 3 with nitro groups. It has the role of neurotoxin. It is also related to or classified as dinitrobenzene .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3</smiles> is N-[(4S,7S,8R)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>CC(=O)OC1=CC2=C(S1)CCN(C2)[C@@H](C3=CC=CC=C3F)C(=O)C4CC4.Cl</smiles> is a hydrochloride obtained by reaction of (S)-prasugrel with one equivalent of hydrochloric acid (the racemic salt is a cardiovascular drug). It contains a (S)-prasugrel(1+). It is an enantiomer of a (R)-prasugrel hydrochloride.
The molecule <smiles>Cc1ccc(C)c(C(O)=O)c1O</smiles> is A monohydroxybenzoic acid consisting of salicylic acid carrying two methyl groups at the 3 and 6 positions. Its functional parent is salicylic acid. It is also related to or classified as monohydroxybenzoic acid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)S(=O)(=O)O</smiles> is a carbohydrate sulfonate that is D-quinovose (6-deoxy-D-glucose) in which one of the methyl hydrogens at position 6 is replaced by a sulfo group. It has a role as a metabolite. It derives from a D-quinovose. It is a conjugate acid of a 6-sulfo-D-quinovose(1-).
The molecule <smiles>C(=O)(O)[C@@H](O)[C@H]([C@@H]([C@@H](O)C([H])=O)OS(=O)(=O)O)O</smiles> is A monosaccharide sulfate that is D-glucuronic acid esterified at O-3 by sulfuric acid. Its functional parent is aldehydo-D-glucuronic acid. It is also related to or classified as monosaccharide sulfate.
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)NCCSSC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a pentaanionic form of coenzyme A-glutathione mixed disulfide; major species at pH 7.3. It is an organophosphate oxoanion and an organic disulfide. It is a conjugate base of a CoA-glutathione.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is an L-galactofuranose that has alpha- configuration at the anomeric centre. It is also related to or classified as L-galactofuranose .
The molecule <smiles>C=CC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is 2-oxobutanoic acid with double bond at position 3. It has a role as a metabolite. It is a 2-oxo monocarboxylic acid and an enone.
The molecule <smiles>CCC(=O)N(C)C[C@@H]1[C@@H]([C@@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C=CC</smiles> is LSM-42604. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 3-methoxy-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[I-].[I-].[H]C(=C1Oc2ccccc2N1C)c1cc[n+](CCC[N+](C)(C)C)c2ccccc12</smiles> is an unsymmetrical C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has the role of fluorochrome. It is also related to or classified as quaternary ammonium salt, cyanine dye, organic iodide salt.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside triphosphate oxoanion that is the tetraanion of 8-oxo-dGTP arising from deprotonation of the triphosphate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-oxo-dGTP(3-).
The molecule <smiles>COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation that is malvidin carrying two beta-D-glucosyl residues at positions 3 and 5. It has the role of metabolite. It has the role of biological pigment. Its functional parent is malvidin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as anthocyanin cation .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)COP(O)(=O)OCCN</smiles> is A phosphatidylethanolamine in which the phosphatidyl acyl group at C-1 is oleoyl.  It is also related to or classified as phosphatidylethanolamine . It is also related to or classified as (18R,21S)-24-amino-21-hydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambdalambda(5)-phosphatetracosan-18-yl icosanoate.
The molecule <smiles>C1=CSC(=N1)N</smiles> is a primary amino compound that is 1,3-thiazole substituted by an amino group at position 2. It is a member of 1,3-thiazoles and a primary amino compound.
The molecule <smiles>C(CN)CNCCS</smiles> is an alkanethiol that is the N-3-aminopropyl derivative of cysteamine. Used as the S-phosphorylated prodrug, amifostine, for cytoprotection in cancer chemotherapy and radiotherapy. It has a role as a radiation protective agent, an antioxidant and a drug metabolite. It is a diamine and an alkanethiol. It derives from a cysteamine.
The molecule <smiles>CCC1C(O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O</smiles> is an EpDPE obtained by formal epoxidation of the 19,20-double bond of docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a human xenobiotic metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl substituent are specified as palmitoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively; major species at pH 7.3. It is a conjugate base of a 1-palmitoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate.
The molecule <smiles>OC(CCCCCC/C=C/C/C=C\C/C=C\CC)C(O)=O</smiles> is 2-Hydroxylinolenic acid. It is also related to or classified as 2-hydroxy fatty acid . It is also related to or classified as octadecatrienoic acid.
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)C</smiles> is N-[(5R,6R,9R)-8-acetyl-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>CCCCC/C=C/CC(=O)OCC</smiles> is a fatty acid ethyl ester obtained by the formal condensation of 3-nonenoic acid with ethanol. It has a role as a metabolite.
The molecule <smiles>CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2C(=O)[C@H](O)[C@H](Oc12)c1ccc(O)cc1</smiles> is A member of the class of dihydroflavonols that is (+)-dihydrokaempferol substituted by a prenyl group at position 8 and a beta-D-glucopyranosyl group at position 7 via a glycosidic linkage. Isolated from   Phellodendron amurense and Commiphora africana, it exhibits inhibition of intestinal P-glycoprotein. It has the role of metabolite. Its functional parent is (+)-dihydrokaempferol. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as beta-D-glucoside .  It is also related to or classified as dihydroflavonols . It is also related to or classified as trihydroxyflavanone, monosaccharide derivative, flavanone glycoside.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)CC(=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)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxy fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxytetracosanoyl-CoA; the major species at pH 7.3. It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) .
The molecule <smiles>N[C@@H](CCC(=O)OP(O)(O)=O)C(O)=O</smiles> is L-gamma-glutamyl phosphate. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of L-gamma-glutamyl phosphate(2-). It is also related to or classified as gamma-glutamyl phosphate .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylethanolamine in which the phosphatidyl acyl groups at C-1 and C-2 are palmitoyl and oleoyl respectively.  It is also related to or classified as phosphatidylethanolamine . It is also related to or classified as (18R,21S)-24-amino-21-hydroxy-21-oxido-15-oxo-16,20,22-trioxa-21lambdalambda(5)-phosphatetracosan-18-yl icosanoate.
The molecule <smiles>C[NH+](C)C1CSSSC1</smiles> is an organic cation resulting from the protonation of the amino group of thiocyclam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a thiocyclam.
The molecule <smiles>C\C=C\C=C\C=C\C(=O)\C=C(O)\C1=C2C=C3C[C@@H](CO)OC=C3C(=O)[C@@]2(C)OC1=O</smiles> is A natural cell-permeable fluorescent compound isolated from the fungus Epicoccum nigrum. It has the role of fluorochrome. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>C[N+]1(C[C@@H](C[C@@H]1C(=O)[O-])O)C</smiles> is an amino-acid betaine that is trans-4-hydroxy-D-proline zwitterion in which both of the hydrogens attached to the nitrogen have been replaced by methyl groups. It has a role as a plant metabolite. It is an amino-acid betaine, a secondary alcohol and a pyrrolidine alkaloid.
The molecule <smiles>C(C[C@@H](C(=O)O)N)CN=C(N)NC(CC(=O)O)C(=O)O</smiles> is a L-arginine derivative, a member of guanidines and a non-proteinogenic L-alpha-amino acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a (N(omega)-L-arginino)succinate(1-).
The molecule <smiles>[H][C@]12NC(=N)N[C@@]1(O)[C@@]1([H])[C@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@@H](CNC(=O)c3cc(Br)c(Br)[nH]3)[C@H](O)[C@@]11NC(=N)N[C@@]1([H])O2</smiles> is an alkaloid isolated from Stylissa massa. It has the role of EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as alkaloid .  It is also related to or classified as organobromine compound . It is also related to or classified as guanidines, pyrrolecarboxamide.
The molecule <smiles>CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O</smiles> is an N-acyl-L-homoserine lactone having 3-oxododecanoyl as the acyl substituent. It has the role of bacterial metabolite. It is also related to or classified as N-(3-oxododecanoyl)homoserine lactone . It is also related to or classified as N-acyl-L-homoserine lactone .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A phosphatidylethanolamine in which the phosphatidyl acyl groups are both oleoyl. It is also related to or classified as phosphatidylethanolamine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)CC(=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)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-hydroxydocosanoyl-CoA. It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) .
The molecule <smiles>C([C@@H]([C@H]([C@@H](C(=O)[O-])O)O)O)O</smiles> is a xylonate. It has a role as a human metabolite. It is a conjugate base of a L-xylonic acid. It is an enantiomer of a D-xylonate.
The molecule <smiles>C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC=C(C6)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H]</smiles> is A monoterpenoid indole alkaloid that is strychnine in which the hydrogen at position 3 has been replaced by a methoxy group. It is a minor alkaloid from Strychnos nux-vomica. It has the role of plant metabolite. Its functional parent is strychnine. It is also related to or classified as aromatic ether, organic heteroheptacyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>C[C@]12CC(=O)[C@@H]3C[C@]1(O[C@@H]([C@@H]3COC(=O)C4=CC=CC=C4)O2)O</smiles> is a terpenoid with formula C17H18O6, isolated from several species of Paeoniae. It has a role as a neuromuscular agent and a plant metabolite. It is a benzoate ester, a monoterpenoid, a cyclic acetal, an alicyclic ketone, a bridged compound and a lactol.
The molecule <smiles>Nc1nc2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1</smiles> is 5,6,7,8-tetrahydrofolic acid. It has the role of Saccharomyces cerevisiae metabolite. It is a conjugate acid of 5,6,7,8-tetrahydrofolate(2-). It is also related to or classified as tetrahydrofolic acid.
The molecule <smiles>C1C[C@@H]([C@H](C[C@H]1C2=CC=CC=C2)O)C3=CC=C(C=C3)C(=O)NCCCC(=O)O</smiles> is a gamma-aminobutyric acid (GABA)-based hapten where a 4-substituted benzoyl group is attached to nitrogen. It has a role as a hapten. It is a monocarboxylic acid, a member of cyclohexanols and a N-acyl-gamma-aminobutyric acid. It derives from a gamma-aminobutyric acid.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)C4=CC[C@]5(CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C)C(O)=O</smiles> is A pentacyclic triterpenoid isolated from Maprounea africana and has been shown to exhibit inhibitory activity against HIV-1 reverse transcriptase. It has the role of HIV-1 reverse transcriptase inhibitor. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>O1C=2C(=C(OC)C=3OCOC3C2)C(=O)C(OC)=C1C4=CC=5OCOC5C(OC)=C4</smiles> is 3,5,3'-Trimethoxy-6,7:4',5'-bis(methylenedioxy)flavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=C)CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A hydrocarbyladenosine in which adenosine is substituted at N-6 by an isopentenyl group. It has the role of cytokinin.  It is also related to or classified as isoprenoid . It is also related to or classified as hydrocarbyladenosine.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.O=[Mo+4]</smiles> is an Mo-molybdopterin cofactor comprising two molecules of molybdopterin guanine dinucleotide attached via their sulfur atoms to a central Mo(=O) moiety. It is a molybdopterin dinucleotide and a Mo-molybdopterin cofactor. It is a conjugate acid of a Mo(=O)-bis(molybdopterin guanine dinucleotide)(4-).
The molecule <smiles>C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC(=C2N)S(=O)(=O)[O-])C4=CC(=C(C=C4)[O-])C(=O)O.[Na+].[Na+]</smiles> is an organic sodium salt resulting from the formal condensation of Chrome fast yellow 8GL (acid form) with two equivalents of sodium hydroxide. It has a role as a fluorochrome and a histological dye. It contains a Chrome fast yellow 8GL(2-).
The molecule <smiles>[H]C(=O)CC[C@H](N)C(O)=O</smiles> is A glutamic semialdehyde arising from formal reduction of the side-chain carboxy group of L-glutamic acid. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as glutamic semialdehyde.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is 2-methoxy-N-[(4S,7R,8R)-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]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](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)NC(=O)CO)O)C(=O)O)O)O</smiles> is a linear amino tetrasaccharide comprising two alpha-N-glycoloylneuraminyl residues, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3) and (1->4). It is a glucosamine oligosaccharide and an amino tetrasaccharide.
The molecule <smiles>CC(C)=CCC[C@@]1(C)Oc2c(C=C1)c(O)c(CC=C(C)C)c(O)c2C(=O)\C=C\c1ccc(O)c(O)c1</smiles> is the (R)-enantiomer of mallotophilippen E. It is also related to or classified as mallotophilippen E .
The molecule <smiles>CN1CC[C@@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-42629. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.