mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)N)O)N)O)N)O)N)O)N)O[C@@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)OCCCNC(CCOCCOCCOCCOCCOCCOCCNC(CCCC[C@H]7[C@]8(NC(N[C@]8(CS7)[H])=O)[H])=O)=O)N)O</smiles> is A hexasaccharide derivative in which alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is also related to or classified as biotins, hexasaccharide derivative.
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)CC(=O)CCCCCCCCC(=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 3-oxododecanedioic acid. It is a conjugate acid of a 3-oxododecanedioyl-CoA(5-).
The molecule <smiles>C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CC[C@@H]2O</smiles> is a 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 7 and 8 of 17beta-estradiol. It has a role as a metabolite. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It derives from an androstane.
The molecule <smiles>C1=CC(=CC=C1/C=C\\C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O</smiles> is an O-acyl carbohydrate that is beta-D-glucose bearing a cis-4-coumaroyl substituent at position 3. It has a role as a metabolite. It is an O-acyl carbohydrate, a member of phenols and a cinnamate ester. It derives from a beta-D-glucose and a cis-4-coumaric acid.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](OC(O)[C@H]1O)C)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A disaccharide that is L-fucopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. Its functional parent is L-fucopyranose. It is also related to or classified as beta-D-glucoside . It is also related to or classified as disaccharide .
The molecule <smiles>NCNC(N)=O</smiles> is A member of the class of  ureas that is urea substituted by an aminomethyl group at the nitrogen atom. It is also related to or classified as ureas.
The molecule <smiles>CC(=O)C1=CC=C(C[C@H](N)C(O)=O)C=C1</smiles> is an L-phenylalanine derivative that is L-phenylalanine substituted by an acetyl group at position 4 of the phenyl ring. It is also related to or classified as acetophenones, L-phenylalanine derivative.
The molecule <smiles>C1[C@H](N(C(C1C2=CC3=C(C=C2)OCO3)CS)O)C(=O)NCC(=O)O</smiles> is a dipeptide consisting of a modified L-proline residue attached to glycine via a peptide linkage. It is a dipeptide, a member of benzodioxoles and a N-acylglycine. It contains a glycino group.
The molecule <smiles>CC1=CC(=C(C=C1)C2=N[C@](C(=O)N2)(C)C(C)C)C(=O)OC</smiles> is a methyl 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-methylbenzoate in which the chiral centre has R configuration. It derives from a 6-[(4R)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluic acid. It is an enantiomer of a methyl 6-[(4S)-4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl]-m-toluate.
The molecule <smiles>CC1=CC(=CC2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O</smiles> is a tocopherol in which the chroman-6-ol core is substituted by a methyl group at position 8. It is found particularly in maize (corn) oil and soya bean (soybean) oils. It has a role as a plant metabolite and a food antioxidant.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 4 have been converted to the corresponding beta-D-galactopyranoside and beta-D-glucopyranoside, respectively. Its functional parent is beta-D-Galp-(1->2)-beta-D-Galp. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as beta-D-galactoside . It is also related to or classified as trisaccharide.
The molecule <smiles>C[C@H]1CNCCC2=C1C=C(C=C2)Cl</smiles> is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine substituted at position 1 by a methyl group and a t position 6 by a chloro group. It has a role as an appetite depressant and an anti-obesity agent. It is an organochlorine compound and a benzazepine.
The molecule <smiles>OC(=O)C(=O)\C=C\c1ccccc1C(O)=O</smiles> is A 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid where the C=C double bond has (E)-configuration. It is also related to or classified as 4-(2-carboxyphenyl)-2-oxobut-3-enoic acid .
The molecule <smiles>C(\CC)=C\C/C=C\C/C=C\CC(/C=C/C=C\CCCC(=O)[O-])O</smiles> is A HEPE(1-) that is the conjugate base of 9-HEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as HEPE(1-).
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N</smiles> is a purine ribonucleoside 5'-monophosphate having guanine as the nucleobase. It has a role as a metabolite, a biomarker, an Escherichia coli metabolite and a mouse metabolite. It is a guanosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It is a conjugate acid of a guanosine 5'-monophosphate(2-).
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C</smiles> is a steroid sulfate that is the 3-sulfooxy derivative of dehydroepiandrosterone. It has a role as an EC 2.7.1.33 (pantothenate kinase) inhibitor, a human metabolite and a mouse metabolite. It is a steroid sulfate and a 17-oxo steroid. It derives from a dehydroepiandrosterone. It is a conjugate acid of a dehydroepiandrosterone sulfate(1-).
The molecule <smiles>C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2CO)O</smiles> is a cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by a hydroxymethyl and methyl group, respectively (the 1R,4aS,7S,7aR-diastereomer). It has a role as a plant metabolite. It is a cyclopentapyran, a lactol, an iridoid monoterpenoid and a primary alcohol. It derives from a 7-deoxyloganetic acid.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)N=C(N)N)O)N</smiles> is a derivative of scyllo-inositol where the 1- and 3-hydroxy groups are replaced by guanidino and amino groups respectively. It derives from a scyllo-inositol. It is a conjugate base of a 1D-3-ammmonio-1-guanidiniumyl-1,3-dideoxy-scyllo-inositol(2+).
The molecule <smiles>CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tridecanoic acid. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a tridecanoic acid. It is a conjugate acid of a tridecanoyl-CoA(4-).
The molecule <smiles>[K+].[K+].[K+].[K+].[K+].[O-]C(=O)COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O</smiles> is magnesium green. It has the role of fluorochrome. Its functional parent is fluorescein (lactone form). It is also related to or classified as organic potassium salt.
The molecule <smiles>C1=CC2=C(C=C1O)OC(C(=O)N2O)O</smiles> is a cyclic hydroxamic acid that consists of 1,4-benzoxazine bearing three hydroxy substituents at positions 2, 4 and 7 as well as an oxo group at position 3. It is a benzoxazine, a cyclic hydroxamic acid and a lactol.
The molecule <smiles>C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)Cl</smiles> is a halo-gibberellin that is gibberellin A9 carrying a chloro substituent at position 3beta (2beta using gibbane skeletal numbering). It derives from a gibberellin A9.
The molecule <smiles>C1=CC=C2C(=C1)C(C(=O)N2)O</smiles> is an oxindole that is 1,3-dihydro-2H-indol-2-one substituted by a hydroxy group at position 3. It is a member of oxindoles and a member of hydroxyindoles.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C3OC=CC3=C4OC(=C(OC)C(=O)C4=C2)C5=CC=CC=C5)CO</smiles> is Pongamoside C. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O</smiles> is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxoheptadecyl groups respectively. It is a member of 2-pyranones, a ketone and a heteroaryl hydroxy compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O</smiles> is a galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as (R)-2-hydroxybehenoyl. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxybehenoyl]sphingosine(1-).
The molecule <smiles>[C@]12([C@@]([C@H](OC1)C3=CC(=C(C=C3)O)OC)(CO[C@H]2C4=CC(=C(C=C4)O)OC)[H])[H]</smiles> is an enantiomer of pinoresinol having (+)-(1R,3aR,4S,6aR)-configuration. It has the role of marine metabolite. It has the role of plant metabolite. It is also related to or classified as pinoresinol.
The molecule <smiles>N[C@H]1[C@H](O)[C@@H](N)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an amino cyclitol consisting of scyllo-inositol with the hydroxy groups at positions 1 and 3 replaced by unsubstituted amino groups. Its functional parent is scyllo-inositol. It is also related to or classified as amino cyclitol.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(CC(=O)C3=C(O)C2)C=4C(O)=CC=CC4)CO</smiles> is 5,7,2'-Trihydroxyflavanone 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1C(O1)C2=CC=CC=C2</smiles> is an epoxide that is oxirane in which one of the hydrogens has been replaced by a phenyl group. It has a role as a human xenobiotic metabolite. It derives from a hydride of a styrene.
The molecule <smiles>CC/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\CCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (5Z,8Z,10E,14Z,17Z)-icosapentaenoic acid in which the hydroperoxy group is located at the 12-position. It has a role as a platelet aggregation inhibitor. It is a hydroperoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 12-HPEPE(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)CO)O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5OC[C@@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O[C@@H]8[C@H](OC([C@@H]([C@H]8O)NC(=O)C)O)CO)CO)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)NC(=O)C)O)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino oligosaccharide comprising 4 fucose, 2 galactose, 4 N-acetyl glucosamine and 3 mannose residues arranged as two alpha-L-Fuc-(1->2)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man brached chains linked (1->3) and (1->6)to a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc trisaccaride chain. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino oligosaccharide.
The molecule <smiles>C=1(C=NC(=CC1)C(F)(F)F)C(S(C)(=NC#N)=O)C</smiles> is A member of the class of pyridines that is 5-ethyl-2-trifluoromethylpyridine in which the ethyl group is substituted at position 1 by an N-cyano-S-methylsulfonimidoyl group. The insecticide sulfoxalor is a mixture of the four possible stereoisomers arising from the two tetrahedral stereocentres. It is also related to or classified as nitrile .  It is also related to or classified as organofluorine compound . It is also related to or classified as sulfoximide . It is also related to or classified as pyridines.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and palmitoyl respectively. It is a conjugate base of a 1-heptadecanoyl-2-palmitoyl-sn-glycero-3-phosphate.
The molecule <smiles>C1=CC=C(C=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of Sirius red 4B (acid form). It is a conjugate base of a Sirius red 4B (acid form).
The molecule <smiles>C[C@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)C(C)C</smiles> is a brassinosteroid that is campesterol bearing an additional 22S-hydroxy substituent. It is a brassinosteroid, a 3beta-sterol, a 22-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a campestane.
The molecule <smiles>CSCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of (methylthio)acetic acid. It derives from a thioglycolate(1-). It is a conjugate base of a (methylthio)acetic acid.
The molecule <smiles>C(CC(CCO)(S)C)C</smiles> is A primary alcohol that is hexan-1-ol which is substituted by a methyl group and a thiol group at position 3. It is the odor component of human axilla sweat and the major species at pH 7.3. It has the role of human metabolite. Its functional parent is hexan-1-ol.  It is also related to or classified as primary alcohol . It is also related to or classified as thiol . It is also related to or classified as volatile organic compound.
The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylcholine 28:1 in which the acyl groups specified at positions 1 and 2 are decanoyl and (9Z-octadecenoyl respectively. It is a phosphatidylcholine 28:1 and a decanoate ester. It derives from an oleic acid.
The molecule <smiles>CC(=O)C1=CN(C=CC1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCC3[C@H]([C@H](C(O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O</smiles> is a dinucleotide that is NADH with the amide group om the nictotinamide ring replaced with an acetyl group. It has a role as a metabolite. It derives from a NADH.
The molecule <smiles>C1[C@@H]([C@H]([C@@H](OC1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)O)O</smiles> is a ketoaldonic acid obtained formally by deamination of neuraminic acid. Although not containing nitrogen it is regarded as being a member of the sialic acid family.
The molecule <smiles>CC=O</smiles> is the aldehyde formed from acetic acid by reduction of the carboxy group. It is the most abundant carcinogen in tobacco smoke. It has a role as a human metabolite, an EC 3.5.1.4 (amidase) inhibitor, a carcinogenic agent, a mutagen, a teratogenic agent, an oxidising agent, an electron acceptor, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.
The molecule <smiles>C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC=C3)O</smiles> is an organosilanol in which silicon is bonded to a single hydroxy function and to three phenyl groups. It derives from a hydride of a silanol.
The molecule <smiles>CC(=CCC[C@]1([C@H](CC2=C(O1)C(=CC(=C2)C(=O)O)CC=C(C)C)O)C)C</smiles> is a member of the class of chromanes that is 3,4-dihydro-2H-chromene substituted by a carboxy group at position 6, a hydroxy group at position 3, a methyl and a 4-methylpent-3-en-1-yl group at position 2 and a prenyl group at position 8 (the 2S,3S stereoisomer). Isolated from in Myrsine seguinii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and an EC 4.4.1.11 (methionine gamma-lyase) inhibitor. It is a member of chromanes, a monocarboxylic acid and a secondary alcohol.
The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)C)C)(C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O</smiles> is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a 16alpha-hydroxygypsogenic acid. It derives from a hydride of an oleanane.
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)C[C@H](O)C(O)=O</smiles> is A 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of (3S)-3-carboxy-3-hydroxypropanoic acid. Its functional parent is butyryl-CoA. Its functional parent is (S)-malic acid. It is a conjugate acid of (3S)-3-carboxy-3-hydroxypropanoyl-CoA(5-). It is also related to or classified as (S)-3-hydroxyacyl-CoA .
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=CC=C[C@@H]([C@@H](C/C=C\\CCC(=O)[O-])O)SC[C@@H](C(=O)NCC(=O)[O-])[NH3+])O</smiles> is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of (8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a dicarboxylic acid monoanion, a docosanoid anion and a peptide anion. It is a conjugate base of an (8S)-glycinylcystein-S-yl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA.
The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is a choloyl-CoA formed by thioester linkage between chenodeoxycholic acid and coenzyme A. It has a role as a human metabolite and a mouse metabolite. It derives from a chenodeoxycholic acid. It is a conjugate acid of a chenodeoxycholoyl-CoA(4-).
The molecule <smiles>CCOC(=O)C1=CC(=CC=C1)N</smiles> is a benzoate ester that is the ethyl ester of 3-aminobenzoic acid. Used (in the form of its methanesulfonate salt) as an anaesthetic for fish. It has a role as a general anaesthetic. It is a benzoate ester and a substituted aniline. It derives from a 3-aminobenzoic acid. It is a conjugate base of a tricaine(1+).
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of D-mannitol. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H](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 the (R)-enantiomer of 3-hydroxybutanoyl-CoA. It has the role of mouse metabolite. Its functional parent is (R)-3-hydroxybutyric acid. It is a conjugate acid of (R)-3-hydroxybutanoyl-CoA(4-). It is also related to or classified as 3-hydroxybutanoyl-CoA .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(CCCCC=C)O</smiles> is an olefinic compound that octan-2-ol carrying a double bond at position 7. It has a role as a metabolite. It is a secondary alcohol and an olefinic compound.
The molecule <smiles>C([C@H]([C@H](C(=O)[O-])O)C(=O)[O-])C(=O)[O-]</smiles> is an isocitrate(3-) that is the conjugate base of L-erythro-isocitric acid. It has a role as a fundamental metabolite. It is a conjugate base of a L-erythro-isocitric acid. It is an enantiomer of a D-erythro-isocitrate(3-).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)CO)O)O</smiles> is a branched amino trisaccharide consisting of N-acetyl-beta-D-galactosamine having beta-D-glucuronosyl and N-acetyl-beta-D-galactosaminyl residues attached at the 3- and 6-positions respectively. It is an amino trisaccharide and a galactosamine oligosaccharide.
The molecule <smiles>CC1=CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C(C5=C(C6=C4C=C(C=C6OC)OC)OC(=CC5=O)C)O)OC</smiles> is a dimeric naphthopyran with formula C32H26O10, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a biaryl, an aromatic ether, an aromatic ketone, a cyclic ketone, a polyphenol and a naphtho-gamma-pyrone.
The molecule <smiles>O(O)C(\C=C\CCCCCCC(OC)=O)C/C=C\C/C=C\CC</smiles> is methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate.  It is also related to or classified as fatty acid methyl ester . It is also related to or classified as hydroperoxy fatty ester.
The molecule <smiles>C1COCSC1</smiles> is an organosulfur heterocyclic compound and an oxacycle that is a cyclohexane in which the carbon atoms at position 1 and 3 are replaced by an oxygen and sulfur atom respectively. It has a role as a metabolite. It is an organosulfur heterocyclic compound and an oxacycle.
The molecule <smiles>NCCC[C@H](N)CC(O)=O</smiles> is A chiral diamino acid consisting of hexanoic acid having amino substituents at the 3- and 6-positions and (S)-configuration. Its functional parent is hexanoic acid. It is also related to or classified as beta-amino acid, diamino acid.
The molecule <smiles>C[C@@H](C(=O)O)NC(=O)[C@@H]1CC(C(N1O)CS)C2=CC3=C(C=C2)OCO3</smiles> is a dipeptide consisting of a modified L-proline residue attached to L-alanine via a peptide linkage. It is a dipeptide and a member of benzodioxoles. It contains a L-alanino group.
The molecule <smiles>[H][C@]12CO[C@H](c3ccc(O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1ccc(O)c(OC)c1</smiles> is an enantiomer of pinoresinol having (+)-1S,3aR,4S,6aR-configuration. It has the role of hypoglycemic agent. It has the role of plant metabolite. It has the role of phytoestrogen. It is also related to or classified as pinoresinol.