mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[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)O)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a glycotriaosylceramide having alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl as the glycotriaosyl component attached to the Cer(d18:1/24:0). It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
The molecule <smiles>C1=CC=C(C=C1)C(=O)NCC(=O)NC(CCCCNCC(=O)O)C(=O)O</smiles> is a lysine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with hippuric acid.
The molecule <smiles>CCN(CC)CCOC1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)OCCN(CC)CC</smiles> is a member of the class of fluoren-9-ones that is 9H-fluoren-9-one which is substituted by a 2-(diethylamino)ethoxy group at positions 2 and 7. It is an interferon inducer and a selective alpha7 nicotinic acetylcholine receptor (alpha7 nAChR) agonist. Its hydrochloride salt is used as an antiviral drug. It has a role as an antiviral agent, an interferon inducer, an antineoplastic agent, an anti-inflammatory agent and a nicotinic acetylcholine receptor agonist. It is a member of fluoren-9-ones, a tertiary amino compound, an aromatic ether and a diether. It is a conjugate base of a tilorone(2+).
The molecule <smiles>OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O</smiles> is A D-tagatofuranose with a beta-configuration at the anomeric center. It is also related to or classified as D-tagatofuranose .
The molecule <smiles>CC(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of pyruvic acid, arising from deprotonation of the carboxy group. It has the role of cofactor. It has the role of fundamental metabolite. Its functional parent is propionate. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>C[C@H](O)[C@@H](O)CC(=O)C([O-])=O</smiles> is 2-dehydro-3-deoxy-L-fuconate. Its functional parent is L-fuconate. It is also related to or classified as ketoaldonate . It is also related to or classified as fuconates.
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([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CCC(=O)C7)C)O)O)C</smiles> is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxocholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxocholoyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0). It is a conjugate acid of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0)(2-).
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O</smiles> is a 2'-deoxycytidine phosphate having cytosine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate. It is a conjugate acid of a dCTP(3-).
The molecule <smiles>C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C</smiles> is a limonoid, an epoxide, a hexacyclic triterpenoid, a member of furans, an organic heterohexacyclic compound and a lactone. It has a role as a metabolite, an inhibitor and a volatile oil component.
The molecule <smiles>OC[C@H]1OC(C[C@@H]1O)OP([O-])([O-])=O</smiles> is dianion of 2-deoxy-D-ribofuranose 1-phosphate. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
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)C(=O)C4=CC=CC=C4F</smiles> is N-[(4S,7S,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-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>O1[C@@H]([C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A D-mannofuranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is also related to or classified as D-mannofuranose .
The molecule <smiles>CC(C)NC(=S)NC(=O)C1=CC(=C(C=C1)OC)Br</smiles> is 3-bromo-4-methoxy-N-[(propan-2-ylamino)-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose, alpha-D-galactopyranose and beta-D-galactopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-Galp-(1->4)-beta-D-Galp.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA(4-).
The molecule <smiles>CC(C)=CCc1cc(CC(=O)C([O-])=O)ccc1O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxyphenylpyruvic acid. Its functional parent is pyruvate. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>OS(=O)(=O)OOS(O)(=O)=O</smiles> is peroxydisulfuric acid. It is a conjugate acid of peroxydisulfate. It is also related to or classified as sulfur oxoacid.
The molecule <smiles>C(CC[NH2+]CC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino-acid cation comprising fructosyllysine having a deprotonated carboxy group and both amino groups protonated; major species at pH 7.3. It is a conjugate acid of a fructosyllysine.
The molecule <smiles>CC1CC(C=C2C1(CC(CC2)C(=C)C)C)O</smiles> is a carbobicyclic compound that is 2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol which carries a methyl, methyl and prop-1-en-2-yl groups at positions 4, 4a, and 6, respectively. It is an eremophilane sesquiterpenoid, an olefinic compound, a secondary allylic alcohol and a member of octahydronaphthalenes.
The molecule <smiles>CC[C@@](C)([H])[C@](CO[C@](CC1=CC=CC=C1)([H])/C(=N/[C@](CCS(C)(=O)=O)([H])C(=O)OC(C)C)/O)([H])NC[C@@](CS)([H])N</smiles> is L-744832. It has the role of EC 2.5.1.21 (squalene synthase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(=N)N</smiles> is the smallest member of the class of carboxamidines being formic acid with the O and OH groups from the carboxy function replaced by NH and NH2 groups respectively. The parent of the class of formamidines. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a carboxamidine, a member of formamidines and a one-carbon compound. It derives from a formic acid.
The molecule <smiles>[O-]C(=O)c1ccccc1Cl</smiles> is A chlorobenzoate carrying the chloro group at position 2. It has the role of plant metabolite.  It is also related to or classified as 2-halobenzoate . It is also related to or classified as chlorobenzoate.
The molecule <smiles>C1=C(C=C(C2=C1C(=O)C3=CC4=C([C@@H]([C@H](O4)O)CCO)C(=C3C2=O)[O-])O)O</smiles> is a phenolate anion obtained by deprotonation of the 8-hydroxy group of (2S-3S)-versiconal hemiacetal. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (2S-3S)-versiconal hemiacetal.
The molecule <smiles>[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21</smiles> is A 17-oxo steroid that is estra-1,3,5(10)-triene substituted by an hydroxy group at position 3 and an oxo group at position 17. It has the role of antineoplastic agent. It has the role of estrogen. It has the role of bone density conservation agent. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as phenolic steroid . It is also related to or classified as 17-oxo steroid . It is also related to or classified as phenols . It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C[N+](=O)[O-]</smiles> is a primary nitroalkane that is methane in which one of the hydrogens is replace by a nitro group. A polar solvent (b.p. 101 ℃), it is an important starting material in organic synthesis. It is also used as a fuel for rockets and radio-controlled models. It has a role as an EC 4.3.1.3 (histidine ammonia-lyase) inhibitor, a polar aprotic solvent and an explosive. It is a primary nitroalkane and a volatile organic compound.
The molecule <smiles>CCC1=NN=C(S1)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)Cl</smiles> is 5-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-furancarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>CC1=C2C=CCC(C2=CC=C1)(C)C</smiles> is an ortho-fused bicyclic hydrocarbon that is 1,2-dihydronaphthalene substituted by methyl groups at positions 1, 1 and 5 respectively. It has a role as a metabolite. It is an ortho-fused bicyclic hydrocarbon and a member of dihydronaphthalenes. It derives from a hydride of a 1,2-dihydronaphthalene.
The molecule <smiles>COC=1C=C(C=C(C1O)OC)[C@@]2(C3=CC4=C(C=C3[C@@]([C@]5(COC([C@@]52[H])=O)[H])([H])\N=C(\CNCCCNCCCCNCCCN)/O)OCO4)[H]</smiles> is F-14512. It has the role of topoisomerase II inhibitor. It has the role of antineoplastic agent. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC[N+](=C1C=CC2=C(C=C(OC2=C1)C(C)(C)C)/C=C/C=C/3\\C(C4=C(N3CCCCCC(=O)O)C=CC(=C4)S(=O)(=O)[O-])(C)C)CCCS(=O)(=O)[O-]</smiles> is an anionic C3 cyanine-type compound having indoleinine and chromenylium substituents at either end. It has a role as a fluorochrome.
The molecule <smiles>O=C1C2=C(OC(=C1)C3=CC=C(OC)C=C3)O[C@@]4(CC[C@@]5([C@]6(C4C2)CO[C@@](C5(C)C)(O)CC6)O)C</smiles> is Yaminterritrem B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)(7-).
The molecule <smiles>O=C1C2=C3OC(=CC(C3=C(C(O)(C(=O)OC)[C@H]4O[C@H]([C@@H](O)[C@H]([C@H]4O)OC)C)C=C2C(=O)C=5C1=C(O)C(=CC5)[C@H]6O[C@H]([C@@H](O[C@@H]7O[C@@H]([C@H](O)[C@H](C7)OC)C)[C@@](C6)(N(C)C)C)C)=O)C8(OC8C)C</smiles> is Altromycin B. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
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)CC3CC3</smiles> is N-[(5S,6R,9R)-8-(2-cyclopropyl-1-oxoethyl)-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>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is a triacyl-sn-glycerol in which the which the acyl groups at positions 1, 2 and 3 are specified as tetradecanoyl, hexadecanoyl and octadecanoyl respectively. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 48:0.
The molecule <smiles>[H][C@@]12CCC3CCCC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](CCO)CC[C@@]21[H]</smiles> is pregnan-21-ol.  It is also related to or classified as C21-steroid . It is also related to or classified as 21-hydroxy steroid.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)N</smiles> is a tripeptide composed of L-leucine, L-valine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-valine and a L-aspartic acid.
The molecule <smiles>C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5O)C(=O)O)OC2=O</smiles> is a C19-gibberellin, initially identified in Pyrus communis. It differs from gibberellin A1 in the absence of OH groups at C-2 and -7 and the presence of a beta-OH at C-9 (all gibbane numbering). It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.
The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2C3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)CCC(=O)C(=O)/C(=C1)/C)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C</smiles> is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, an epoxide, a member of indoles and a macrocycle.
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/CCCCCCC(=O)O)OO</smiles> is a lipid hydroperoxide, obtained by the formal substitution of a hydrogen at position 10 of (8E,12Z,15Z)-octadeca-10,12,15-trienoic acid by a hydroperoxy group (the 10S stereoisomer). It is a lipid hydroperoxide and a monocarboxylic acid. It is a conjugate acid of an (8E,10S,12Z,15Z)-10-hydroperoxyoctadec-8,12,15-trienoate.
The molecule <smiles>[C@H]1([C@](O[C@@H]([C@H]1O)CO)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of sucrose 6(G)-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC1(C)COC(=O)C1=O</smiles> is 2-dehydropantolactone. Its functional parent is pantoic acid. It is also related to or classified as tetrahydrofurandione.
The molecule <smiles>CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC</smiles> is the 16-methoxy derivative of tabersonine. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester and a tertiary amino compound. It derives from a tabersonine. It is a conjugate base of a 16-methoxytabersoninium(1+).
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)CC3=CN=CC=C3</smiles> is 2-methoxy-N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-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>O.O.O.O.O.[O-]S(=O)(=O)[O-].[Cu+2]</smiles> is the pentahydrate of copper(2+) sulfate. A bright blue crystalline solid. It is a hydrate and a metal sulfate. It contains a copper(II) sulfate.
The molecule <smiles>CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\\2/C3=C(C=CC(=C3)F)NC2=O)C</smiles> is a member of pyrroles and a monocarboxylic acid amide. It has a role as an angiogenesis inhibitor, an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, a vascular endothelial growth factor receptor antagonist, an immunomodulator and a neuroprotective agent. It derives from a 3-methyleneoxindole.
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)C4=CC=C(O4)O)O</smiles> is the S-(5-hydroxy-2-furoyl) derivative of coenzyme A. It derives from a 2-furoyl-CoA. It is a conjugate acid of a 5-hydroxy-2-furoyl-CoA(5-).
The molecule <smiles>C(=O)([C@@H](NC(=O)[H])CCSC)N[C@H](C(=O)O)CCSC</smiles> is A dipeptide that is L-methionyl-L-methionine (Met-Met) in which the nitrogen of the N-terminal amino group has been converted into the corresponding formamide. It has the role of Mycoplasma genitalium metabolite. Its functional parent is Met-Met.  It is also related to or classified as dipeptide . It is also related to or classified as formamides.
The molecule <smiles>C(CCNCCCCN)C[C@@H](C(=O)O)N</smiles> is an L-lysine derivative in which the N(6) of the lysine is substituted with a 4-aminobutyl group. It has a role as a human metabolite. It is a non-proteinogenic L-alpha-amino acid and a L-lysine derivative. It derives from a hypusine.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(C)C(CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate OH groups of 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>CCC(C)C(=O)O[C@@H]1C[C@@H]2[C@@]([C@H](C[C@H]([C@@]23[C@H](O[C@H](C3=C1)OC(=O)C)OC(=O)C)O)C)(C)C/C=C(\\C)/C=C</smiles> is a diterpenoid of the clerodane group isolated from the leaves and twigs of Casearia membranacea. It exhibits significant cytotoxicity against human prostrate (PC-3) cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, an acetate ester, a cyclic ether, an organic heterotricyclic compound and a secondary alcohol.
The molecule <smiles>OP([O-])([O-])=[Se]</smiles> is dianionic form of selenophosphoric acid. It is also related to or classified as phosphorus oxoanion, divalent inorganic anion.
The molecule <smiles>CC1=CC(=C(C=C1)SC2=CC=CC=C2N3CCNCC3)C.Br</smiles> is a hydrobromide obtained by combining vortioxetine with one molar equivalent of hydrobromic acid. Used for treatment of major depressive disorder. It has a role as an antidepressant, an anxiolytic drug, a serotonergic antagonist and a serotonergic agonist. It contains a vortioxetine(1+).
The molecule <smiles>C(=O)([C@@H](N)CCSC)N[C@H](C(=O)O)CCSC</smiles> is A dipeptide formed from two L-methionine residues. It has the role of Mycoplasma genitalium metabolite. Its functional parent is L-methionine. It is also related to or classified as dipeptide .
The molecule <smiles>OCCS([O-])(=O)=O</smiles> is the alkanesulfonate that is the anion formed from isethionic acid by loss of a proton from the sulfo group; major microspecies at pH 7.3. It is also related to or classified as 1,1-diunsubstituted alkanesulfonate .
The molecule <smiles>CC1=C(C2=CC=CC=C2C(=C1SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)O</smiles> is a glutathione conjugate in which the mercapto hydrogen of glutathione has been replaced by a 1,4-dihydroxy-3-methylnaphthalen-2-yl group It is an aryl sulfide, a member of naphthalenediols and a glutathione conjugate. It derives from a menadiol. It is a conjugate acid of a S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione(1-).
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](OC1O)[C@H](O)CO)[C@@H]2O[C@H]([C@H](O)[C@H]2O)[C@H](O)CO</smiles> is A glycosylgalactose consisting of a beta-D-galactofuranose residue and a D-galactofuranose residue joined in sequence by a (1->2) glycosidic bond. Its functional parent is D-galactofuranose. Its functional parent is beta-D-galactofuranose. It is also related to or classified as glycosylgalactose.
The molecule <smiles>OC[C@H]1OC(=O)C[C@@H]1O</smiles> is 2-deoxy-D-ribono-1,4-lactone. It has the role of metabolite. Its functional parent is D-ribonic acid. It is also related to or classified as ribonolactone.
The molecule <smiles>C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a bisphosphoglyceric acid that is glyceric acid carrying two phospho substituents at positions 2 and 3. It has a role as a human metabolite. It is a tetronic acid derivative and a bisphosphoglyceric acid. It derives from a glyceric acid. It is a conjugate acid of a 2,3-bisphosphoglycerate.
The molecule <smiles>O1[C@@]([C@@H]([C@@H](COP(O)(O)=O)O)O)([C@H](O)[C@@H](O)C[C@]1(C(O)=O)O)[H]</smiles> is A ketoaldonic acid phosphate that is 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid carrying a monophosohate substituent at position 9. It has the role of bacterial metabolite. It is a conjugate acid of 3-deoxy-D-glycero-beta-D-galacto-nonulosonate 9-phosphate(3-). It is also related to or classified as ketoaldonic acid phosphate, carbohydrate acid derivative.
The molecule <smiles>CP(=O)(O)O</smiles> is a one-carbon compound that is phosphonic acid in which the hydrogen attached to the phosphorus is substituted by a methyl group. It is a one-carbon compound and a member of phosphonic acids. It derives from a phosphonic acid. It is a conjugate acid of a methylphosphonate(1-).
The molecule <smiles>CCCCCCCCCCCCCC(O)CC(O)=O</smiles> is A long-chain fatty acid that is the 3-hydroxy derivative of palmitic acid. Its functional parent is hexadecanoic acid. It is a conjugate acid of 3-hydroxypalmitate. It is also related to or classified as 3-hydroxy fatty acid . It is also related to or classified as hydroxypalmitic acid.
The molecule <smiles>C1C[NH+]([C@@H]1C(=O)[O-])CC[C@@H](C(=O)[O-])[NH2+]CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion resulting from transfer of three protons from the carboxy to the amino groups of (S,S,S)-nicotianamine. One of two major microspecies at physiological pH. It has a role as a plant metabolite. It is a tautomer of a (S,S,S)-nicotianamine.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C(=O)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)N)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)[C@@H](CO)O)O)O)O)O)O)[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H](CO1)N)O)O)O)(C(=O)O)O)[C@@H](CO)O)O)O</smiles> is an oligosaccharide derivative that is a decasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 12 lipopolysaccharide (LPS) core region.
The molecule <smiles>[H][C@]12COC(=O)[C@]1([H])[C@H](c1cc(OC)c(O)c(OC)c1)c1cc3OCOc3cc1[C@H]2O</smiles> is an organic heterotetracyclic compound that is the 9- epimer of 4'-demethylpodophyllotoxin. It has the role of antineoplastic agent. It is also related to or classified as phenols . It is also related to or classified as furonaphthodioxole . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>O1[C@@]([C@@H]([C@@H](CO)O)O)([C@H](O)[C@@H](O)C[C@]1(C(O)=O)O)[H]</smiles> is A deaminoneuraminic acid in which the anomeric centre has beta-configuration. It has the role of bacterial metabolite. It is a conjugate acid of 3-deoxy-D-glycero-beta-D-galacto-nonulosonate. It is also related to or classified as deaminoneuraminic acid .
The molecule <smiles>CC(C)N(C(C)C)C(=O)C=CC1=CC(=C(C=C1)OC)Br</smiles> is 3-(3-bromo-4-methoxyphenyl)-N,N-di(propan-2-yl)-2-propenamide. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)C</smiles> is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9 and a prenyl group at position 10.