mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@@H]([C@@H](CN(C2=O)C)OC)C)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C2C=C(C=C(C2=CC=C1)C(=O)O)OC</smiles> is a naphthoic acid that is 1-naphthoic acid carrying additional methoxy and methyl substituents at positions 3 and 5 respectively. It has a role as a bacterial metabolite. It is a naphthoic acid and an aromatic ether. It is a conjugate acid of a 3-methoxy-5-methyl-1-naphthoate.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> is N-[(5S,6S,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C/C(=N\\OCC(=O)O)/C4=C3C=CC(=C4)O</smiles> is an oxime O-ether that is a derivative of 17beta-estradiol having an O-(carboxymethyl)oxime group at the 6-position. It has a role as an epitope. It derives from a 17beta-estradiol.
The molecule <smiles>[C@@H]1(O[C@@H]([C@@H](O)[C@@H]([C@@H]1O)O)COP(=O)([O-])[O-])OP([O-])([O-])=O</smiles> is alpha-D-mannose 1,6-bisphosphate(4-). It is also related to or classified as D-mannose 1,6-bisphosphate, organophosphate oxoanion.
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O</smiles> is A pentacyclic triterpenoid that is ursolic acid substituted by an additional hydroxy group at position 23. It has been isolated from Lagerstroemia speciosa and Juglans sinensis. It has the role of plant metabolite. Its functional parent is ursolic acid. It is also related to or classified as pentacyclic triterpenoid, dihydroxy monocarboxylic acid.
The molecule <smiles>CCCCC[C@H]([C@@H](C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O)O</smiles> is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoic acid in which the two stereocentres at positions 14 and 15 both have R-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid.
The molecule <smiles>[H][C@@]12CCCO[C@@]1([H])[C@H](O)[C@@]1([H])O[C@]([H])(C=CC[C@]1([H])O2)\C=C\[C@H](O)CO</smiles> is A polycyclic ether comprising a linear sequence of three trans-fused oxacycles (one oxepine and two pyrans) which corresponds to the ABC ring fragment of ciguatoxin CTX1B. It has the role of epitope. It is also related to or classified as organic heterotricyclic compound, polycyclic ether.
The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O</smiles> is alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-Neup5Ac in which the sialyl residue at the reducing end has beta anomeric configuration. It has the role of epitope. It is also related to or classified as alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-Neup5Ac .
The molecule <smiles>C1=CC(=CC=C1C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)NS(=O)(=O)N)Br</smiles> is a member of the class of sulfamides in which one of the amino groups of sulfonamide is substituted by a 5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl group. An active metabolite of macitentan (obtained by oxidative depropylation), an orphan drug used for the treatment of pulmonary arterial hypertension. It has a role as an antihypertensive agent, an endothelin receptor antagonist, a drug metabolite and a xenobiotic metabolite. It is an aromatic ether, an organobromine compound, a member of pyrimidines and a member of sulfamides. It derives from an ethylene glycol.
The molecule <smiles>CCCCCCCCCCCC(=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 tetraanion of 3-oxotetradecanoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is a conjugate base of a 3-oxotetradecanoyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl and lauroyl respectively. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) and a dodecanoate ester. It derives from an octadecanoic acid. It is a conjugate acid of a 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC\C=C/CCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (11Z)-octadec-9-enoyl respectively. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. Its functional parent is cis-vaccenic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) .
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)[C@H](O)C2(C)C</smiles> is corosolic acid. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>NCCCC[C@@H](N)C(O)=O</smiles> is the D-enantiomer of the alpha-amino acid lysine. It has the role of fungal metabolite. It has the role of bacterial metabolite. It is a conjugate acid of D-lysinate. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as lysine .
The molecule <smiles>C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)N</smiles> is azobenzene substituted at each of the phenyl 4-positions by an amino group. It has a role as a carcinogenic agent. It is a primary arylamine and a member of azobenzenes. It derives from an azobenzene.
The molecule <smiles>C(OC(CCCCC)=O)(C[N+](C)(C)C)CC(=O)[O-]</smiles> is an O-acylcarnitine compound having hexanoyl as the acyl substituent. It has the role of human metabolite.  It is also related to or classified as hexanoate ester . It is also related to or classified as O-acylcarnitine.
The molecule <smiles>CCCCCCCCCCCCCCC(O)C(O)=O</smiles> is A 2-hydroxy fatty acid comprising a C16 straight chain carrying a hydroxy substituent at position 2. It has the role of human metabolite. It is a conjugate acid of 2-hydroxyhexadecanoate. It is also related to or classified as 2-hydroxy fatty acid . It is also related to or classified as hydroxypalmitic acid.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\\C)\\C)/C)/C)C</smiles> is a triterpene consisting of 2,6,10,15,19,23-hexamethyltetracosane having six double bonds at the 2-, 6-, 10-, 14-, 18- and 22-positions with (all-E)-configuration. It has a role as a human metabolite, a plant metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite.
The molecule <smiles>C1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O</smiles> is the six-membered ring form of L-arabinose. It has a role as an Escherichia coli metabolite and a mouse metabolite.
The molecule <smiles>OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO</smiles> is the D-enantiomer of iditol. It has the role of fungal metabolite. It is also related to or classified as iditol .
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@]5(CO)CC[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is uvaol. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>C[C@H](CSC(=O)C1=CC=CC=C1)C(=O)N2C[C@H](C[C@H]2C(=O)O)SC3=CC=CC=C3</smiles> is a proline derivative that is 4-(phenylsulfanyl)-L-proline in which the amine proton is replaced by a (2S)-3-(benzoylsulfanyl)-2-methylpropanoyl group. A prodrug for zofenoprilat. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an apoptosis inhibitor, a cardioprotective agent, an anticonvulsant, a prodrug and a vasodilator agent. It is a thioester, a N-acyl-L-amino acid, an aryl sulfide and a L-proline derivative. It is a conjugate acid of a zofenopril(1-).
The molecule <smiles>[H][C@]1(O)C=C[C@@]2([H])O[C@@]3([H])C[C@@]4([H])O[C@@]5([H])CC=C[C@@]([H])(O[C@]5([H])[C@@H](O)[C@]4([H])O[C@]3([H])C=C[C@]2([H])O[C@]1([H])CC=C)\C=C\[C@H](O)CO</smiles> is A polycyclic ether comprising a linear sequence of five trans-fused oxacycles (three oxepines and two pyrans) which corresponds to the ABCDE ring fragment of ciguatoxin CTX1B. It has the role of epitope. It is also related to or classified as polycyclic ether, organic heteropentacyclic compound.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)C1=O</smiles> is A polyprenyl glycosyl phosphate consisting of beta-D-erythro-pentofuranosid-2-ulose attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of trans,octacis-decaprenylphospho-beta-D-erythro-pentofuranosid-2-ulose(1-). It is also related to or classified as polyprenyl glycosyl phosphate.
The molecule <smiles>C[C@@H]([C@@H]([C@H]1[C@H]([C@H](C[C@](O1)(C(=O)[O-])O)O)NC(=O)C)NC(=O)C)O</smiles> is a monocarboxylic acid anion arising from deprotonation of the carboxy group of pseudaminic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a pseudaminic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O</smiles> is an N-(2-hydroxyhexacosanoyl)phytosphingosine in which the 4-hydroxy group on the phytosphingosine portion has R-configuration. It has a role as a Saccharomyces cerevisiae metabolite.
The molecule <smiles>C1(=NC=NC=2N(C=NC12)[C@@H]3O[C@@H]([C@H]([C@H]3O)O)CO)NC(N[C@H](C(O)=O)[C@@H](C)O)=O</smiles> is an N-(adenosin-N(6)-ylcarbonyl)threonine in which the threonine portion has L-configuration. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is adenosine. It is a conjugate acid of N-[(9-beta-D-ribofuranosylpurin-6-yl)carbamoyl]threonate. It is also related to or classified as N-(adenosin-N(6)-ylcarbonyl)threonine, L-threonine derivative.
The molecule <smiles>CC(=C)C(O)CCC(=C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C)cc1O</smiles> is ferruginene C. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>OC[C@@H](O)[C@H](O)[C@H](O)C=O</smiles> is A D-lyxose in open-chain aldehyde form. It is also related to or classified as D-lyxose.
The molecule <smiles>CCCCCCCC(C(O)=O)C(O)=O</smiles> is A dicarboxylic acid that is malonic acid substituted with a heptyl group at position C-2. It has the role of metabolite. Its functional parent is malonic acid. It is also related to or classified as dicarboxylic acid.
The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O1)[C@H](O)[C@H](O)CO)C(O)=O</smiles> is alpha-Neu5Ac-(2->8)-Neu5Ac in which the configuration at the anomeric carbon atom of the residue at the reducing end is beta. It has the role of epitope. It is also related to or classified as alpha-Neu5Ac-(2->8)-Neu5Ac .
The molecule <smiles>C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F</smiles> is 1,4-Dihydro-2H-3,1-benzoxazin-2-one substituted at the 4 position by cyclopropylethynyl and trifluoromethyl groups (S configuration) and at the 6 position by chlorine. A non-nucleoside reverse transcriptase inhibitor with activity against HIV, it is used with other antiretrovirals for combination therapy of HIV infection. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is a benzoxazine, an acetylenic compound, an organochlorine compound, an organofluorine compound and a member of cyclopropanes.
The molecule <smiles>C1=CC(=CC=C1CC(C(=O)O)N)I</smiles> is a phenylalanine derivative that is phenylalanine carrying an iodo group at position 4 on the benzene ring. It is a non-proteinogenic alpha-amino acid, a phenylalanine derivative and an organoiodine compound.
The molecule <smiles>[H][C@]12Oc3cc(C)cc(O)c3[C@@]1([H])[C@@H](CC[C@]2(C)O)C(=C)C\C=C\C(C)(C)O</smiles> is ferruginene B, (rel)-. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>O1C(C2=CC=3OCOC3C=C2)=C(OC)C(=O)C4=C1C(OC)=C(OC)C=C4O</smiles> is 5-Hydroxy-3,7,8-trimethoxy-3',4'-methylenedioxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCOC(=O)\N=C(\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 2-{[(4-{N'-[(hexyloxy)carbonyl]carbamimidoyl}phenyl)amino]methyl}-1-methyl-1H-benzimidazole-5-carboxylic acid with the secondary amino group of ethyl N-pyridin-2-yl-beta-alaninate. A prodrug for dabigatran, a thrombin inhibitor and anticoagulant which is used for the prevention of stroke and systemic embolism. It has the role of anticoagulant. It has the role of prodrug. It has the role of EC 3.4.21.5 (thrombin) inhibitor. Its functional parent is dabigatran.    It is also related to or classified as carboxylic ester . It is also related to or classified as carboxamidine . It is also related to or classified as benzimidazoles, beta-alanine derivative, pyridines, aromatic amide.
The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is an amino cyclitol glycoside derived from neomycin and consisting of neamine substituted at position 3 by a 3-O-(2-amino-2-deoxy-alpha-D-gluco-hexodialdo-1,5-pyranosyl)-beta-D-ribofuranosyl group. Its functional parent is neamine. It is also related to or classified as amino cyclitol glycoside.
The molecule <smiles>C[C@@H](C(=O)NCC(=O)[O-])[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Gly. It is a tautomer of an Ala-Gly.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an amino disaccharide consisting of alpha-D-glucopyranose and 2-acetamido-2-deoxyalpha-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-alpha-D-galactosamine and an alpha-D-glucose.
The molecule <smiles>C[C@H]1[C@@H]([C@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=NC=CC(=C2OCOC(=O)C(C)C)OC)CC3=CC=CC=C3)OC(=O)C(C)C</smiles> is a carboxamide resulting from the formal condensation of the carboxy group of 3-[(isobutyryloxy)methoxy]-4-methoxypyridine-2-carboxylic acid with the amino group of (3S,6S,7R,8R)-3-amino-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate. Introduced by Dow AgroSciences, it is an antibiotic fungicide with a new target site for disease control in Septoria species. It has a role as an agrochemical. It is an antibiotic fungicide, a member of pyridines, a lactone, an acetal and a secondary carboxamide.
The molecule <smiles>C1=CC(=C(C=C1C(=O)O)O)O</smiles> is a dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 4. It has a role as a human xenobiotic metabolite, a plant metabolite, an antineoplastic agent, an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor and an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor. It is a member of catechols and a dihydroxybenzoic acid. It derives from a benzoic acid. It is a conjugate acid of a 3,4-dihydroxybenzoate.
The molecule <smiles>[H][C@]12Oc3cc(C)cc(O)c3[C@@]1([H])[C@@H](CC[C@]2(C)O)C(=C)CCC(O)C(C)=C</smiles> is ferruginene A, (rel)-. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](/C(=C/C3=[NH+]/C(=C(\\C4=[NH+][C@H]([C@@H]([C@@]4(C)CCC(=O)[O-])CC(=O)[O-])[C@]5([C@@]([C@@H](C1=[NH+]5)CCC(=O)[O-])(C)CC(=O)N)C)/C)/[C@H](C3(C)C)CCC(=O)[O-])/N2)CCC(=O)[O-])(C)CC(=O)N</smiles> is a precorrin carboxylic acid anion that is the dianionic form of hydrogenobyrinic acid a,c-diamide. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a hydrogenobyrinic acid a,c-diamide. It is a conjugate acid of a hydrogenobyrinic acid a,c-diamide(4-).
The molecule <smiles>NCC(=O)N1CCC[C@H]1C(O)=O</smiles> is A dipeptide consisting of L-proline having a glycyl residue attached to its alpha-amino group. It has the role of metabolite. Its functional parent is glycine. Its functional parent is L-proline. It is also related to or classified as dipeptide .
The molecule <smiles>CCCCCCCCCCCCCCC(O)C([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 2-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite. Its functional parent is hexadecanoate. It is also related to or classified as 2-hydroxy fatty acid anion 16:0 . It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>C/C/1=C\\CC/C(=C/[C@H]2[C@H](C2(C)C)CC1)/C</smiles> is a sesquiterpene derived from germacrane by dehydrogenation across the C(1)-C(10) and C(4)-C(5) bonds and cyclisation across the C(8)-C(9) bond. It has a role as a metabolite. It derives from a hydride of a germacrane.
The molecule <smiles>CC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a L-glutamine derivative that is L-glutamine substituted by a 1-[(carboxymethyl)amino]-1-oxobutan-2-yl at the terminal amino nitrogen atom. It has a role as a biomarker and a human metabolite.
The molecule <smiles>CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N3CC[C@@H]([C@H]3C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CCC[NH3+])[C@@H](C)O)[C@@H](CC(=O)N)O)O)[C@@H](C)O)[C@@H](C)O)O)C(C)C)CC4=CC=C(C=C4)O)C)[C@@H](C)O</smiles> is an organic cation obtained by the protonation of the amino group of FR901469. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a FR901469.
The molecule <smiles>CC1OC(=O)C(O)=C1C</smiles> is sotolone. It has the role of metabolite. It is also related to or classified as butenolide .
The molecule <smiles>CP([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O</smiles> is A C-nitro compound that is a phosphonate transition state analogue with affinity for catalytic antibody (esterase) CNJ206. It has the role of epitope. It is also related to or classified as C-nitro compound, organophosphonate oxoanion.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC=C(C=C5)O)O)O)O)O)O)O</smiles> is the conjugate base of pelargonidin 3-O-rutinoside; major species at pH 7.3. It is a conjugate base of a pelargonidin 3-O-rutinoside.
The molecule <smiles>CS(O)(=O)=O.CCCCCCOC(=O)\N=C(\N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1</smiles> is A methanesulfonate salt obtained by reaction of dabigatran etexilate with one equivalent of dabigatran etexilate. A prodrug for dabigatran, a thrombin inhibitor and anticoagulant which is used for the prevention of stroke and systemic embolism. It has the role of anticoagulant. It has the role of prodrug. It has the role of EC 3.4.21.5 (thrombin) inhibitor. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is A polyprenyl glycosyl phosphate consisting of beta-D-arabinofuranose attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of trans,octacis-decaprenylphospho-beta-D-arabinofuranose(1-). It is also related to or classified as polyprenyl glycosyl phosphate.
The molecule <smiles>C=C[C@H](CC(=NO)SC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of (3S)-N,3-dihydroxypent-4-enethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite. It is a desulfoglucosinolic acid and a secondary allylic alcohol.
The molecule <smiles>C[S@](=O)CC[C@@H](C(=O)O)N</smiles> is the (S)-oxido diastereomer of L-methionine S-oxide. It is an enantiomer of a D-methionine (R)-S-oxide. It is a tautomer of a L-methionine (S)-S-oxide zwitterion.
The molecule <smiles>C(C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(=O)OC[C@H](COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O)O</smiles> is A 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 1-acyl group is specified as arachidonoyl. It has the role of human metabolite. Its functional parent is arachidonic acid. It is a conjugate acid of 1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is also related to or classified as 1-acyl-sn-glycero-3-phospho-D-myo-inositol .
The molecule <smiles>Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c3nc(=O)[nH]c(=O)c3nc2c(O)c1C</smiles> is flavin-adenine dinucleotide (FAD) in which the hydrogen at position 6 of the benzo[g]pteridinedione moiety is substituted by a hydroxy group. It has the role of cofactor. It is a conjugate acid of 6-hydroxy-FAD(3-). It is also related to or classified as flavin adenine dinucleotide.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@]5(CC[C@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@]1([H])O[C@H](CO)[C@H](O)[C@H](O)[C@@]1([H])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Timosaponin A-III. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CC([NH3+])C(O)=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of alanine. It has the role of metabolite. It is a conjugate acid of alanine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is the D-enantiomer of mannitol. It has the role of compatible osmolytes. It has the role of metabolite. It has the role of antiglaucoma drug. It has the role of osmotic diuretic. It has the role of sweetening agent. It has the role of allergen. It has the role of hapten. It has the role of Escherichia coli metabolite. It has the role of food anticaking agent. It has the role of food stabiliser. It has the role of food humectant. It has the role of food thickening agent. It has the role of food bulking agent. It is also related to or classified as mannitol .
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O</smiles> is A UDP-N-acetyl-D-mannosaminouronate in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of UDP-N-acetyl-alpha-D-mannosaminouronate(3-). It is also related to or classified as UDP-N-acetyl-D-mannosaminouronic acid .
The molecule <smiles>C/C(=N/NC(=O)N)/C1=CC(=CS1)CNC(=O)CCl</smiles> is a semicarbazone obtained by formal condensation of the keto group of N-[(5-acetyl-3-thienyl)methyl]-2-chloroacetamide with the hydrazino group of semicarbazide. It is a member of thiophenes, a member of ureas, an organochlorine compound, a monocarboxylic acid amide and a semicarbazone. It derives from a chloroacetic acid and a semicarbazide.