mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A D-galactopyranose having beta configuration at the anomeric centre. It has the role of epitope. It has the role of mouse metabolite. It is also related to or classified as D-galactopyranose .
The molecule <smiles>CN(c1ccc2c(O)c(N=Nc3ccc4c(cccc4c3S(O)(=O)=O)S(O)(=O)=O)c(cc2c1)S(O)(=O)=O)c1nc(Cl)nc(Cl)n1</smiles> is A 2,4-dichloro-1,3,5-triazine with a multi-substituted napthalen-2-yldiazenyl substituent at the 6-position. It has the role of dye. It is also related to or classified as chloro-1,3,5-triazine, monoazo compound.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CCC(N)=O)C(O)=O)C(O)=O</smiles> is A dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of glutamine. It has the role of human metabolite. Its functional parent is L-glutamic acid. Its functional parent is L-glutamine. It is a conjugate acid of gamma-Glu-Gln(1-). It is also related to or classified as dipeptide .
The molecule <smiles>CC(C)(C)N</smiles> is A primary aliphatic amine that is ethylamine substituted by two methyl groups at position 1. It is also related to or classified as primary aliphatic amine .
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)CCC5=C3C=CC(=C5)O</smiles> is a steroid glucuronide anion that is the conjugate base of 16alpha-hydroxyestrone 16-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It derives from a 16alpha-hydroxyestrone. It is a conjugate base of a 16alpha-hydroxyestrone 16-O-(beta-D-glucuronide).
The molecule <smiles>P1(OC(CC1)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O</smiles> is Oleoyl 3-carbacyclic Phosphatidic Acid. It is also related to or classified as fatty acid ester .
The molecule <smiles>CC1=NNC(=O)N(C1)\N=C\c1cccnc1</smiles> is A member of the class of 1,2,4-triazines that is 4,5-dihydro-1,2,4-triazin-3(2H)-one substituted by a methyl group at position 6 and a (pyridin-3-ylmethylidene)amino group at position 4. It has the role of TRPV channel modulator. It has the role of antifeedant. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as pyridines, 1,2,4-triazines.
The molecule <smiles>O[C@@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is A myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 2, 3, 4 and 6 as well as a diphospho group at position 5. Its functional parent is myo-inositol. It is a conjugate acid of 5-diphospho-1D-myo-inositol 1,3,4,6-tetrakisphosphate(11-). It is also related to or classified as myo-inositol tetrakisphosphate.
The molecule <smiles>CCOC(=O)CC[C@]1([C@@H](CC=C([C@@H]1CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)C)C(=C)C)C</smiles> is a triterpenoid that is the ethyl ester of lansiolic acid. It has been isolated from the twigs of Lansium domesticum. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a triterpenoid, a secondary alcohol and an ethyl ester. It derives from a lansiolic acid.
The molecule <smiles>CC1=CC(=CC=C1)NCC(=O)NNC(=S)NC2=CC=CC=C2</smiles> is 1-[[2-(3-methylanilino)-1-oxoethyl]amino]-3-phenylthiourea. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(=O)([C@@H]([NH3+])CCC(=O)N[C@H](C(=O)[O-])CCC(N)=O)[O-]</smiles> is A peptide anion that is the conjugate base of gamma-Glu-Gln, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as peptide anion.
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)F)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Clc1nc(Cl)nc(Cl)n1</smiles> is A chloro-1,3,5-triazine in which the triazine ring is substituted on each carbon by chlorine. Its main use is in the preparation of the triazine-class pesticides. It has the role of cross-linking reagent.  It is also related to or classified as organochlorine compound . It is also related to or classified as chloro-1,3,5-triazine.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-threonine with the amino group of L-isoleucine. It derives from a L-threonine and a L-isoleucine.
The molecule <smiles>Clc1ccccc1-c1nnc(nn1)-c1ccccc1Cl</smiles> is A tetrazine that is 1,2,4,5-tetrazine in which both of the hydrogens have been replaced by o-chlorophenyl groups. It has the role of mite growth regulator. It has the role of tetrazine acaricide.  It is also related to or classified as tetrazine . It is also related to or classified as organochlorine acaricide, monochlorobenzenes.
The molecule <smiles>[H][C@]12C[C@@]3([H])CCCCN3[C@@]([H])(C1)C1=CC(OC)=C(OC)C=C1C1=CC(=CC=C1O)\C=C/C(=O)O2</smiles> is A quinolizidine alkaloid isolated from the flowering plant Heimia salicifolia and exhibits anti-inflammatory properties. It has the role of anti-inflammatory agent. It has the role of plant metabolite.  It is also related to or classified as phenols .  It is also related to or classified as enoate ester . It is also related to or classified as quinolizidine alkaloid, dimethoxybenzene.
The molecule <smiles>ClC1=CC(=O)c2ccccc2C1=O</smiles> is 2-chloro-1,4-naphthoquinone.  It is also related to or classified as organochlorine compound . It is also related to or classified as 1,4-naphthoquinones.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is an amino disaccharide consisting of D-galactopyranose at the non-reducing end joined by a (1->3) glycosidic linkage to N-acetyl-D-galactopyranosamine. It has the role of epitope. It is also related to or classified as D-Galp-(1->3)-D-GalpNAc . It is also related to or classified as amino disaccharide, galactosamine oligosaccharide.
The molecule <smiles>C1C(C=CC(C1=O)(/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)O)O)O)O)O</smiles> is a beta-glucoside having 4-hydroxyphenoxy residue as the anomeric substituent and a [(2E)-3-(1,4-dihydroxy-6-oxocyclohex-2-en-1-yl)prop-2-enoyl]oxy residue at position 6. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is an enoate ester, a member of phenols, a monosaccharide derivative, a beta-D-glucoside and a tertiary alpha-hydroxy ketone.
The molecule <smiles>C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as heptadecanoyl and oleoyl respectively. Its functional parent is oleic acid. Its functional parent is heptadecanoic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O)O)O)O)O</smiles> is a UDP-D-galactofuranose in which the anomeric centre of the galactofuranose moiety has alpha-configuration. It is a conjugate acid of an UDP-alpha-D-galactofuranose(2-).
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)OCC(=O)O</smiles> is an aromatic ether that is phenoxyacetic acid in which the phenyl group is substituted at position 2 by a methyl group and at position 4 by a (1,3-thiazol-5-ylmethyl)sulfanediyl group, and in which the 1,3-thiazolyl group is substituted at positions 2 and 4 by p-trifluoromethylphenyl and methyl groups, respectively. It has a role as a PPARbeta/delta agonist and a carcinogenic agent. It is a monocarboxylic acid, a member of 1,3-thiazoles, an organofluorine compound, an aryl sulfide and an aromatic ether.
The molecule <smiles>[H][C@@]12C[C@H](\C(=C\O)C(=O)OC)\C(CN1CCC1=C2NC2=CC=CC=C12)=C/C</smiles> is an indole alkaloid with formula C21H24N2O3. It is a biosynthetic precursor for a variety of monoterpenoid indole alkaloids. It has the role of plant metabolite. It is also related to or classified as methyl ester . It is also related to or classified as enol . It is also related to or classified as organic heterotetracyclic compound, indole alkaloid.
The molecule <smiles>CC1=CC=C(C=C1)C(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as 4-methylbenzoyl. It has a role as a metabolite.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)C</smiles> is 1-cyclohexyl-3-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1</smiles> is propargite. It has the role of sulfite ester acaricide.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as sulfite ester.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> is N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1NC=C([C@@H]2[C@@H]([C@@H](C(=O)O)NC2)CC(=O)O)C=C1</smiles> is Acromelic acid C. It is also related to or classified as proline derivative, dicarboxylic acid, pyrrolidinecarboxylic acid.
The molecule <smiles>CC[C@@](CC(=O)O)(C(=O)O)O</smiles> is the (R)-enantiomer of 2-ethylmalic acid. It derives from a succinic acid. It is a conjugate acid of a (R)-2-ethylmalate(2-).
The molecule <smiles>CC(=O)C1=CN(C=C(C1C2=CC=CC=C2)C(=O)C)C3=CC=CC=C3</smiles> is a 1,4-dihydropyridine substituted with acetyl groups at C-3 and C-5 and with phenyl groups at N-1 and C-4. It is a diketone and a dihydropyridine.
The molecule <smiles>OC(CCCCCCCCCC)C(O)CCCCCC(O)=O</smiles> is 7,8-Dihydroxy stearic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>O[C@@H]1[C@H]([C@]2([C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@@H](CC/C(/C(C)C)=C/C)C)[H])(CC3)C)[H])=CC2)[H])(CC1)C)[H])C(O)=O</smiles> is 4alpha-Carboxy-stigmasta-7,24(24(1))-dien-3beta-ol. It is a conjugate acid of 4alpha-carboxy-stigmasta-7,24(24(1))-dien-3beta-ol(1-). It is also related to or classified as 3beta-sterol .
The molecule <smiles>C[C@@]1([C@@H](C2=NC1=CC3=NC(=CC4=C(C(=C(N4)C=C5C(=C(C(=C2)N5)CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])[C@@]([C@@H]3CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-]</smiles> is an octuply-charged cyclic tetrapyrrole anion arising from global deprotonation of the carboxy groups of sirohydrochlorin; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a sirohydrochlorin.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)C(C)C</smiles> is 7alpha,12alpha,24-trihydroxycholest-4-en-3-one. It has the role of bile acid metabolite. It is also related to or classified as 7alpha-hydroxy steroid .   It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 12alpha-hydroxy steroid, 24-hydroxy steroid.
The molecule <smiles>C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCCCCCCCCC</smiles> is A phosphatidylcholine 33:1 in which the 1- and 2-acyl groups are specified as pentadecanoyl and oleoyl respectively. Its functional parent is oleic acid. Its functional parent is pentadecanoic acid. It is also related to or classified as phosphatidylcholine 33:1 .
The molecule <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(O)C(C)C)[C@@]4(C)[C@@H](O)C[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is 7alpha,12alpha,24-trihydroxy-5beta-cholestan-3-one. It has the role of bile acid metabolite. It is also related to or classified as 3-oxo-5beta-steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as 12alpha-hydroxy steroid, 24-hydroxy steroid.
The molecule <smiles>FC(F)(F)c1ccncc1C(=O)NCC#N</smiles> is A pyridinecarboxamide that is  nicotinamide substituted by a trifluoromethyl group at position 4 and a cyanomethyl group at the carbamoyl nitrogen atom. It has the role of proinsecticide. It has the role of antifeedant. It has the role of xenobiotic. It has the role of environmental contaminant. Its functional parent is flumetnicam. It is also related to or classified as secondary carboxamide . 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 pyridinecarboxamide.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CC1C(O1)CCCC(=O)NCCO</smiles> is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 5,6-double bond of anandamide. It has a role as a human xenobiotic metabolite. It is a N-(polyunsaturated fatty acyl)ethanolamine, a N-(long-chain-acyl)ethanolamine, an endocannabinoid and an epoxide. It derives from an anandamide and a 5,6-EET.
The molecule <smiles>OC(CCCCCCCCCC(O)=O)CCCCCCC</smiles> is 11-Hydroxystearic acid. It is a conjugate acid of 11-hydroxystearate(1-). It is also related to or classified as long-chain fatty acid .
The molecule <smiles>CC1=NC(=CC=C1)N2C=C(N=C2)C(=O)NC3=CN=CC=C3</smiles> is 1-(6-methyl-2-pyridinyl)-N-(3-pyridinyl)-4-imidazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc2oc(cc(=O)c2c1O)-c1ccc(O)cc1</smiles> is A C-glycosyl compound that consists of apigenin substituted by a 1,5-anhydro-D-glucitol moiety at position 6. It has the role of metabolite. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. Its functional parent is apigenin. It is a conjugate acid of isovitexin-7-olate. It is also related to or classified as C-glycosyl compound, trihydroxyflavone.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(=C/C(=O)[O-])\\C(=O)O</smiles> is a hydrogen butenedioate obtained by deprotonation of one of the carboxy groups of fumaric acid. It has a role as a fundamental metabolite. It is a conjugate base of a fumaric acid. It is a conjugate acid of a fumarate(2-).
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CNC</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O</smiles> is A dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of another glutamic acid. It has the role of human metabolite. Its functional parent is L-glutamic acid. It is a conjugate acid of gamma-Glu-Glu(2-). It is also related to or classified as dipeptide .
The molecule <smiles>Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)c1c([O-])cc(O)c2C(=O)C=C([O-])C(=O)c12</smiles> is A flavonoid oxoanion that is a trianionic form of 3,8'-biflaviolin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)O</smiles> is a linear amino trisaccharide consisting of an N-acetyl-beta-D-glucosamine residue linked (1->6) to a beta-D-galactose residue which is itself linked (1->4) to another N-acetyl-beta-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1</smiles> is A C-glycosyl compound that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 8. It has the role of antioxidant. It has the role of metabolite. Its functional parent is luteolin.  It is also related to or classified as 3'-hydroxyflavonoid . It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as C-glycosyl compound.
The molecule <smiles>C1=CC(=CC=C1N)[As](=O)(O)[O-].[Na+]</smiles> is an organoarsonic acid salt and an organic sodium salt. It has a role as an antisyphilitic drug. It contains an arsanilate(1-).
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)CO</smiles> is 5beta-cholestane-3alpha,7alpha,12alpha,24,26-pentol. It has the role of bile acid metabolite. It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as 12alpha-hydroxy steroid, 26-hydroxy steroid, 24-hydroxy steroid.
The molecule <smiles>C(=O)([C@@H]([NH3+])CCC(=O)N[C@H](C(=O)[O-])CCC([O-])=O)[O-]</smiles> is A peptide anion obtained by removal of protons from the three carboxy groups as well as protonation of the amino group of gamma-Glu-Glu; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as peptide anion.
The molecule <smiles>C(CCC)C/C=C\C/C=C\C[C@@H]1[C@H](C/C=C\CCCC([O-])=O)O1</smiles> is an 8,9-EET(1-) that is the conjugate base of (8S,9R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 8,9-EET(1-) .
The molecule <smiles>CC(=O)C1=Nc2c(NCC1)nc(N)[nH]c2=O</smiles> is A member of the class of pyrimidodiazepine 3,7,8,9-tetrahydropyrimido[4,5-b][1,4]diazepin-4-one bearing amino and acetyl substituents at positions 2 and 6 respectively. It has the role of metabolite. It is also related to or classified as pyrimidodiazepine, methyl ketone.
The molecule <smiles>C/C=C(/C)\\C(=O)OC1=C(C=C(C=C1)C2=CC(=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 an enoate ester obtained by the formal condensation of the 4'-hydroxy group of luteolin 7-O-beta-D-glucoside with the carboxy group of angelic acid. It has a role as a plant metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, a beta-D-glucoside, a monosaccharide derivative and an enoate ester. It derives from a luteolin 7-O-beta-D-glucoside and an angelic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)CCCCCC</smiles> is A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 7. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tetracosanol.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)OC(CO)CO)/O2)O)O</smiles> is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin I2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, a secondary allylic alcohol, a prostaglandins I and a diol. It derives from a prostaglandin I2.
The molecule <smiles>[K+].[S-]C#N</smiles> is A potassium salt which is the monopotassium salt of thiocyanic acid. It is also related to or classified as potassium salt.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O</smiles> is an organophosphate oxoanion that is the conjugate base of 3',5'-cyclic AMP arising from deprotonation of the free phosphate OH group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1CCO[C@@H](C1)C=C(C)C</smiles> is a rose oxide in which both of the stereocentres have S configuration. It is also known as (+)-trans-rose oxide. It is an enantiomer of a (2R,4R)-rose oxide.
The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)C6(C)C)[H])[H])C</smiles> is mogroside IV. 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 mogroside.
The molecule <smiles>[C@]123[C@@](CC[C@@](C1)(C)O[C@]2(C(C)C)[H])([H])[C@H](CC3)C</smiles> is A tricyclic sesquiterpenoid with formula C15H26O which is biosynthesised from farnesyl diphosphate by a sesquiterpene cyclase enzyme from Kitasatospora setae. It is also related to or classified as sesquiterpenoid, organic heterotricyclic compound, cyclic ether.
The molecule <smiles>C(CCCCCCCC)CCC(OC(CCCCCCCCCCC)=O)=O</smiles> is an acyclic carboxylic anhydride resulting from the formal condensation of the carboxy groups of two molecules of dodecanoic acid. Its functional parent is dodecanoic acid. It is also related to or classified as acyclic carboxylic anhydride.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(O)CCCCC</smiles> is A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 6. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tetracosanol.
The molecule <smiles>N[C@H](C[S-])C([O-])=O</smiles> is the D-enantiomer of cysteinate(2-). It has the role of fundamental metabolite. It is also related to or classified as cysteinate(2-) .
The molecule <smiles>C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1 and 7 by beta-D-glucosyloxy and methyl groups respectively (the 1S,4aS,7S,7aR-diatereomer). It has a role as a plant metabolite. It is a beta-D-glucoside, a cyclopentapyran, a monoterpene glycoside, a monosaccharide derivative, an iridoid monoterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a 7-deoxyloganetic acid. It is a conjugate acid of a 7-deoxyloganate.