mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(SCCNC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)(=O)C(CCC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@](C[C@@H]2O)([C@@]4([C@@](C[C@@H](CC4)O)(C[C@H]3O)[H])C)[H])[H])(CC1)[H])C)[H])C)C</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It has the role of mouse metabolite. Its functional parent is 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine(2-). It is also related to or classified as S-acyl-4'-phosphopantetheine .
The molecule <smiles>C(=O)([O-])CC1C(C(CC1)=O)C/C=C\CCO</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 12-hydroxyjasmonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 5-oxo monocarboxylic acid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O</smiles> is a UDP-rhamnose(2-) species in which the rhamnose portion has L-configuration; the major form of UDP-L-rhamnose at pH 7.3. It is a conjugate base of an UDP-L-rhamnose.
The molecule <smiles>CC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acylcarnitine having acetyl as the acyl substituent. It has the role of human metabolite. Its functional parent is acetic acid. It is also related to or classified as O-acylcarnitine.
The molecule <smiles>C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F</smiles> is an azaspiro compound that is 1,3,8-triazaspiro[4.5]decane which is substituted at positions 1, 4, and 8 by phenyl, oxo, and 4-(p-fluorophenyl)-4-oxobutyl groups, respectively. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, an antipsychotic agent and a psychotropic drug. It is an organofluorine compound, an azaspiro compound, a member of piperidines, a tertiary amino compound and an aromatic ketone.
The molecule <smiles>OC(=O)C1CCC(=O)CC1</smiles> is A 5-oxo monocarboxylic acid that is cyclohexanone in which one of the hydrogens at position 4 is substituted by a carboxylic acid group. Its functional parent is cyclohexanone. Its functional parent is cyclohexanecarboxylic acid. It is a conjugate acid of 4-oxocyclohexanecarboxylate. It is also related to or classified as cyclohexanones, 5-oxo monocarboxylic acid.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[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)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate functions of 4-O-[poly(1-D-ribitylphosphonato)-1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate. It is an organophosphate oxoanion and a polyanionic polymer.
The molecule <smiles>C1=CC=C(C=C1)[C@@H](C(=O)O)N</smiles> is the S stereoisomer of alpha-phenylglycine. It is an enantiomer of a D-alpha-phenylglycine. It is a tautomer of a L-alpha-phenylglycine zwitterion.
The molecule <smiles>CCCCCC(=O)/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an oxoicosatetraenoic acid having (5Z,8Z,11Z,13E) double bond stereochemistry, and an oxo group in position 15. It has a role as a human metabolite. It derives from an icosa-5,8,11,13-tetraenoic acid. It is a conjugate acid of a 15-oxo-ETE(1-).
The molecule <smiles>C[C@H]([C@H](C(=O)O)N)O</smiles> is the D-enantiomer of allothreonine. It occurs as a component of peptido-lipids in certain bacteria. It has a role as a bacterial metabolite. It is an enantiomer of a L-allothreonine. It is a tautomer of a D-allothreonine zwitterion.
The molecule <smiles>CC([C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])O</smiles> is a dipeptide consisting of L-threonine substituted on nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.
The molecule <smiles>OCCSCC(=O)Nc1ccc(C[C@H]2CN(CCN(CCN(CCN2CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)cc1</smiles> is A tetracarboxylic acid that is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-substituted benzyl group at the 2-position. It has the role of epitope. Its functional parent is DOTA. It is also related to or classified as tetracarboxylic acid, azamacrocycle.
The molecule <smiles>C([C@H](C(=O)[O-])N)O</smiles> is the D-enantiomer of serinate. It is a conjugate base of a D-serine. It is an enantiomer of a L-serinate.
The molecule <smiles>OCC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O</smiles> is an oxo carboxylic acid that is jasmonic acid in which one of the hydrogens of the methyl group is replaced by a hydroxy group. It has the role of plant metabolite. Its functional parent is jasmonic acid. It is a conjugate acid of 12-hydroxyjasmonate. It is also related to or classified as homoallylic alcohol . It is also related to or classified as primary alcohol . It is also related to or classified as oxo carboxylic acid, cyclopentanones, olefinic compound.
The molecule <smiles>C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H](C[C@H](C(/C=C/[C@@H]([C@H]2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)\\C)OC(=O)C</smiles> is a macrocyclic diterpenoid isolated from Euphorbia helioscopia and has been shown to exhibit cytotoxicity against HL-60 cell lines. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, an acetate ester, a benzoate ester and a macrocycle.
The molecule <smiles>CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CCl)O</smiles> is the (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) diether of bisphenol A; a small molecule that inhibits transactivation of the AR amino-terminal domain (NTD). It has a role as an androgen antagonist. It is an organochlorine compound and a diether. It derives from a bisphenol A and a glycerol.
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)C[N+](C)(C)C)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-dehydrocarnitine. It has a role as a bacterial metabolite. It is an acyl-CoA and a quaternary ammonium ion. It derives from a 3-dehydrocarnitine. It is a conjugate acid of a 3-dehydrocarnityl CoA(3-).
The molecule <smiles>[H][C@@]12CC(=O)N1[C@@H](C([O-])=O)C(C)(C)S2(=O)=O</smiles> is A monocarboxylic acid anion that is the conjugate base of sulbactam resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=CC=C(C=C1)CC2=C(C3=NC(=CC(=O)N3N2)C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=C(C=C5)Cl</smiles> is a pyrazolopyrimidine that is 4H-pyrazolo[1,5-a]pyrimidin-7-one which is substituted at positions 2, 3, and 5 by benzyl, p-chlorophenyl, and p-nitrophenyl groups, respectively. It is an inhibitor of ADP-ribosylation factor 6 (ARF6), a member of the ADP ribosylation factor family of GTP-binding proteins. It has a role as an inhibitor. It is a pyrazolopyrimidine, a C-nitro compound and a member of monochlorobenzenes.
The molecule <smiles>CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A glycoside resulting from attachment of a decyl group to the reducing-end anomeric centre of a beta-maltose molecule. Its functional parent is beta-maltose. It is also related to or classified as glycoside . It is also related to or classified as disaccharide derivative.
The molecule <smiles>C(CCC(O)=O)/C=C\C/C=C\C/C=C\CCCCCCC(C)O</smiles> is A HETrE that is (5Z,8Z,11Z)-icosatrienoic acid substituted at position 19 by a hydroxy group. It has the role of human xenobiotic metabolite. Its functional parent is (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of 19-HETrE(1-). It is also related to or classified as HETrE, (omega-1)-hydroxy fatty acid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O[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)NC(=O)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)NC(=O)C)O)O)O</smiles> is a highly branched amino nonasaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. Found on Cry j 1, the major allergen of Cryptomeria japonica pollen. It has a role as a carbohydrate allergen. It is an oligosaccharide derivative, an amino nonasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[NH3+][C@@H](CCOP([O-])([O-])=O)C([O-])=O</smiles> is dianion of O-phospho-L-homoserine having anionic phosphate and carboxy groups and a protonated amino group. 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>C1=CC=C(C=C1)C(C#N)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)O)O)O)O</smiles> is a disaccharide derivative, a cyanogenic glycoside and a gentiobioside. It has a role as a plant metabolite. It derives from a prunasin.
The molecule <smiles>NC(Cc1c[nH]cn1)C(O)=O</smiles> is an alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3. It has the role of metabolite. It is a conjugate acid of histidinate(1-).  It is also related to or classified as polar amino acid . It is also related to or classified as alpha-amino acid . It is also related to or classified as imidazoles, aromatic amino acid.
The molecule <smiles>NC(=[NH2+])NCCC([O-])=O</smiles> is zwitterionic form of 3-guanidinopropanoic acid having an anionic carboxy group and a protonated imine nitrogen. It is also related to or classified as zwitterion .
The molecule <smiles>C=C1CC1C(C(C(=O)O)O)C(=O)O</smiles> is a 2-hydroxydicarboxylic acid that is malic acid in which one of the methylene hydrogens at position 3 has been replaced by a methylidenecyclopropyl group. It has a role as a plant metabolite. It is a 2-hydroxydicarboxylic acid, a member of cyclopropanes and an olefinic compound. It derives from a malic acid.
The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(C)O</smiles> is A (omega-1)-hydroxy fatty acid that is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid substituted at position 21 by a hydroxy group. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of 21-HDoHE(1-). It is also related to or classified as hydroxydocosahexaenoic acid, (omega-1)-hydroxy fatty acid.
The molecule <smiles>C1=CC=C(C=C1)CC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of phenylacetic acid. It has a role as a human metabolite, an Escherichia coli metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It derives from an acetate. It is a conjugate base of a phenylacetic acid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-D-glucosamine residues joined by sequential (1->2)- and (1->4)-linkages. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>C(CCC(O)=O)/C=C\C/C=C\C/C=C\CCCCCCCCO</smiles> is A HETrE that is (5Z,8Z,11Z)-icosatrienoic acid substituted at position 20 by a hydroxy group. It has the role of human xenobiotic metabolite. Its functional parent is (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of 20-HETrE(1-). It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as HETrE.
The molecule <smiles>C1=CC(=C[N+](=C1)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N</smiles> is an organophosphate oxoanion obtained by deprotonation of the two diphosphate OH groups of alpha-NAD(1+); major species at pH 7.3. It is a conjugate base of an alpha-NAD(+).
The molecule <smiles>O[C@H](COP([O-])([O-])=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O</smiles> is A carbohydrate acid anion obtained by deprotonation of the carboxy and phospho groups of 3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion, carbohydrate acid derivative anion.
The molecule <smiles>C[C@H]([NH3+])C(=O)N[C@@H](CS)C([O-])=O</smiles> is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of L-alanyl-L-cysteine; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)[O-])/C)/C)/C)/C)/C)/C)C</smiles> is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 7 prenyl units; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-3-all-trans-heptaprenylbenzoic acid.
The molecule <smiles>CN1[C@@H]2CC[C@H]1CC(C2)OC3C4=CC=CC=C4CCC5=CC=CC=C35.C(C(=O)O)C(CC(=O)O)(C(=O)O)O</smiles> is a citrate salt that is the dihydrogen citrate salt of deptropamine. It has a role as a muscarinic antagonist, a H1-receptor antagonist and a parasympatholytic. It contains a deptropine.
The molecule <smiles>CCCCNc1ccc(cc1)C(=O)OCCN(C)C</smiles> is A benzoate ester in which 4-N-butylbenzoic acid and 2-(dimethylamino)ethanol have combined to form the ester bond; a local ester anaesthetic (ester caine) used for surface and spinal anaesthesia. It has the role of local anaesthetic. It is also related to or classified as benzoate ester, tertiary amino compound.
The molecule <smiles>CC1=C(OC(=C(C1=O)C)OC)[C@H]2C/C(=C/C(=C/C(=C/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/C)/C)/C)/CO2</smiles> is a polyketide that is deoxyspectinabilin in which the tetramethyldeca-tetraen-1-yl chain attached to the 4-pyranone moiety has undergone oxidation at position 1 and at the methyl group at position 3 to afford the corresponding tetrahydrofuranyl moiety. Produced by Streptomyces spectabilis, it exhibits antiviral and antimalarial activity. It has a role as a bacterial metabolite, an antiplasmodial drug, an antiviral agent and a nematicide. It is a member of 4-pyranones, a C-nitro compound, a polyketide, a member of oxolanes and a ketene acetal. It derives from a deoxyspectinabilin.
The molecule <smiles>CN1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(=NC5=O)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=NC8=C7N=C(NC8=O)N)COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2O)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)O)O</smiles> is a tRNA oligonucleotide comprised of a sequence of inosine, three adenosine, guanosine, cytidine, 1-methylinosine and uridine residues connected by 3'->5' phosphodiester linkages and with a phosphoric residue at the 3'-terminus.
The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)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)O)O)O)C</smiles> is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranoside and beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside and a tetracyclic triterpenoid. It derives from a hydride of a dammarane.
The molecule <smiles>[O-]S(=O)(=O)NC1CCCCC1</smiles> is an organic sulfamate oxoanion that is the conjugate base of cyclohexylsulfamic acid. It has the role of human xenobiotic metabolite. It is also related to or classified as organic sulfamate oxoanion .
The molecule <smiles>C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)C(=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O1)C)CC(=O)N)CC(C)C)CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3</smiles> is a 18-membered cyclodepsipeptide isolated from the culture broth of Flexibacter. It exhibits potent inhibitory activity against human leukocyte elastase (EC 6.5.1.1.). It has a role as a metabolite, an EC 3.4.21.37 (leukocyte elastase) inhibitor and an antimicrobial agent. It is a cyclodepsipeptide and a macrocycle.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])C)[H])C</smiles> is A bile acid taurine conjugate derived from ursoodeoxycholic acid. It has the role of bone density conservation agent. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inhibitor. It has the role of cardioprotective agent. It has the role of human metabolite. Its functional parent is ursodeoxycholic acid. It is a conjugate acid of tauroursodeoxycholate. It is also related to or classified as bile acid taurine conjugate.
The molecule <smiles>CCC/C(=N\\OCC)/C1=C(CC(CC1=O)C2CCCSC2)O</smiles> is a beta-diketone that is cyclohexa-1,3-dione which is substituted at position 2 by an N-ethoxybutanimidoyl group and at position 5 by a tetrahydro-2H-thiopyran-3-yl group. A systemic herbicide effective against grasses, it is used in the cultivation of a variety of crops, including oil seed rape and potatoes. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, a herbicide, an agrochemical and a fatty acid synthesis inhibitor. It is an organosulfur heterocyclic compound, an oxime O-ether, a beta-diketone and an enol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sphingomyelin d18:1 in which the acyl group specified is heneicosanoyl. It has a role as a mouse metabolite. It derives from a henicosanoic acid.
The molecule <smiles>P(OCCC(C(O)=O)N)(=O)(O)O</smiles> is an O-phosphoamino acid in which the amino acid specified is homoserine. It is also related to or classified as O-phosphoamino acid, homoserine derivative.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OP(=O)(O)O)O)O)O)O</smiles> is a D-glucose monophosphate in which the phosphate group is located at position 1. It has a role as a fundamental metabolite. It derives from a D-glucose and a D-glucopyranose. It is a conjugate acid of a D-glucopyranose 1-phosphate(2-).
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C</smiles> is a 3-oxo Delta(4)-steroid that is androst-4-ene carrying three oxo-substituents at positions 3, 11 and 17. It has a role as an androgen, a human urinary metabolite, a marine metabolite and an EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid, an androstanoid and an 11-oxo steroid. It derives from a hydride of an androstane.
The molecule <smiles>C(NC(CCNC(=O)[C@@H](C(COP(O)(=O)O)(C)C)O)=O)CSC(=O)CCC</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of butyric acid. It has the role of mouse metabolite. Its functional parent is butyric acid. It is a conjugate acid of S-butyryl-4'-phosphopantetheine(2-). It is also related to or classified as S-acyl-4'-phosphopantetheine .
The molecule <smiles>C(=C\C/C=C\CCCCCO)\CCCCCCCC(=O)O</smiles> is an omega-hydroxy fatty acid that is linoleic acid in which one of the terminal methyl hydrogens has been replaced by a hydroxy group. It has the role of fungal metabolite. It has the role of human xenobiotic metabolite. Its functional parent is linoleic acid. It is a conjugate acid of 18-hydroxylinoleate. It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as polyunsaturated fatty acid.
The molecule <smiles>C1CC[NH+](CC1)CC2=CC(=NC=C2)OC/C=C\\CNC3=C(C(=O)C3=O)N</smiles> is a piperidinium ion resulting from the protonation of the piperidine nitrogen of pibutidine; major species at pH 7.3. It is a conjugate acid of a pibutidine.
The molecule <smiles>OC[C@@H](O)[C@H](O)CO</smiles> is the D-enantiomer of threitol. It has the role of human metabolite. It is also related to or classified as threitol.
The molecule <smiles>[13NH3]</smiles> is a (13)N-modified compound that is ammonia that has a (13)N isotope as the nitrogen atom. (13)N decays with a half-life of ten minutes to (13)C, emitting a positron. Used in diagnostic Positron Emission Tomography (PET) imaging. It has a role as a radioactive imaging agent.
The molecule <smiles>CCCCC/C=C\\C[C@@H]1[C@H](O1)/C=C/[C@@H](C/C=C\\CCCC(=O)O)O</smiles> is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,9E,14Z)-icosa-5,9,14-trienoic acid having additional (8R)-hydroxy- and (11R,12R)-epoxy groups. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of an (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoate.
The molecule <smiles>C[N+](C)(C)C[C@H](O)CC(O)=O</smiles> is A carnitinium that is the conjugate acid of (R)-carnitine. It is a conjugate acid of (R)-carnitine. It is also related to or classified as carnitinium .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)OCCCCCCC=C)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O</smiles> is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-yl group. It derives from an oct-7-en-1-ol.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCC(O)=O)=O)C)[H])C)[H])C</smiles> is A bile acid glycine conjugate derived from ursoodeoxycholic acid. It has the role of neuroprotective agent. It has the role of human blood serum metabolite. Its functional parent is ursodeoxycholic acid. It is a conjugate acid of glycoursodeoxycholate. It is also related to or classified as N-acylglycine . It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>C([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)O</smiles> is the L-enantiomer of arabinonic acid. It is a conjugate acid of a L-arabinonate. It is an enantiomer of a D-arabinonic acid.
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCC[C@@H](C(=O)N)N</smiles> is an amino acid amide that is L-lysinamide substituted on the nitrogen at position 6 by a 2,4-dinitrophenyl group. It has a role as an epitope. It contains a 2,4-dinitrophenyl group. It derives from a L-lysinamide.