mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O</smiles> is A 4-oxo monocarboxylic acid that is shikimic acid in which the allylic hydroxy group has been oxidised to the corresponding keto group. It has the role of plant metabolite. Its functional parent is shikimic acid. It is a conjugate acid of 3-dehydroshikimate. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as 4-oxo monocarboxylic acid, 4-hydroxy monocarboxylic acid, 5-hydroxy monocarboxylic acid, alpha,beta-unsaturated 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\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a tetradecaprenyl diphosphate having two (E)- and eleven (Z)-double bonds. It is a conjugate acid of a ditrans,polycis-tetradecaprenyl diphosphate(3-).
The molecule <smiles>CC(=O)C</smiles> is a methyl ketone that consists of propane bearing an oxo group at C2. It has a role as a polar aprotic solvent, a human metabolite and an EC 3.5.1.4 (amidase) inhibitor. It is a methyl ketone, a ketone body, a volatile organic compound and a member of propanones.
The molecule <smiles>C([C@H]([C@H](C(=O)COP(=O)([O-])[O-])O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-ribulose 5-phosphate. Major structute at pH 7.3. It is a conjugate base of a D-ribulose 1-phosphate.
The molecule <smiles>CC[C@](O)(C(C)=O)C([O-])=O</smiles> is (S)-2-acetyl-2-hydroxybutanoate. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is butyrate. It is also related to or classified as 3-oxo monocarboxylic acid anion . It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>Cc1c(N)cc(N)cc1[N+]([O-])=O</smiles> is A member of the class of amino-nitrotoluenes that is 2,4-diaminotoluene bearing a nitro substituent at position 6. It has the role of xenobiotic metabolite. It is also related to or classified as amino-nitrotoluene.
The molecule <smiles>CC(C)=CCO</smiles> is prenol. It is also related to or classified as prenols . It is also related to or classified as alkenyl alcohol.
The molecule <smiles>OC1CCCCC1=O</smiles> is 2-hydroxycyclohexan-1-one. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as hydroxycyclohexanone.
The molecule <smiles>CSCCCCCCC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-pentahomomethionine; major species at pH 7.3. It is a L-polyhomomethionine zwitterion and a pentahomomethionine zwitterion. It is a tautomer of a L-pentahomomethionine.
The molecule <smiles>C(C[C@@H](C(=O)O)NCCC(=O)O)CN=C(N)N</smiles> is an alpha-N-substituted L-arginine, a member of guanidines and an amino dicarboxylic acid. It is a tautomer of a N(2)-(2-carboxyethyl)-L-arginine dizwitterion.
The molecule <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@@]3(C[C@@H](O)[C@@H](O)[C@](O3)([C@H](O)CN)[H])C(=O)O)(=O)O)[C@H]([C@H]2O)O)=O)N</smiles> is A CMP-sugar having 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid as the sugar component. It has the role of bacterial metabolite. Its functional parent is 8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid. It is a conjugate acid of CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonate(1-). It is also related to or classified as CMP-sugar .
The molecule <smiles>CN1CCCC1C2=CN=CC=C2</smiles> is an N-alkylpyrrolidine that consists of N-methylpyrrolidine bearing a pyridin-3-yl substituent at position 2. It is a N-alkylpyrrolidine, a pyridine alkaloid and a pyrrolidine alkaloid.
The molecule <smiles>CCCCCCCCC[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is tetraanion of (S)-3-hydroxylauroyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is also related to or classified as medium-chain (3S)-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) . It is also related to or classified as fatty acyl-CoA(4-) .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cl.COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1C</smiles> is the hydrochloride salt of encainide. A class Ic antiarrhythmic, it was used for the treatment of severe or life-threatening ventricular arrhythmias, but it was associated with increased death rates in patients who had asymptomatic heart rhythm abnormalities after a recent heart attack and was withdrawn from the market. It has the role of anti-arrhythmia drug. It is also related to or classified as hydrochloride.
The molecule <smiles>C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=CC=C4O</smiles> is a hydroxychrysene that is chrysene in which the hydrogen at position 1 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite.
The molecule <smiles>S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@H]3[C@@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](OS(O)(=O)=O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)CO)[C@H](O[C@@H]3O[C@@H]6[C@H](O)[C@@H](O[C@@H]([C@H]6O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@@H]8O[C@@H]([C@@H](O[C@@H]9O[C@@H]([C@H](O)[C@H](O)[C@H]9O)CO)[C@H](O)[C@H]8NC(=O)C)CO)CO)O[C@H]%10[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]%10CO)O[C@H]%11[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]%11CO)O)CO)O[C@@H]2CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O</smiles> is alpha-Ergocryptine in which the isobutyl (2-methylpropyl) substituent is replaced by sec-butyl (1-methylpropyl). It is a natural ergot alkaloid. Note that ergocryptine discussed in the literature prior to 1967, when beta-ergocryptine was separated from alpha-ergocryptine, is now referred to as alpha-ergocryptine. It derives from a hydride of an ergotaman.
The molecule <smiles>C(C(=O)[O-])(C(=O)[O-])O</smiles> is a dicarboxylic acid dianion and a hydroxymalonate. It derives from a malonate(2-). It is a conjugate base of a hydroxymalonate(1-).
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N</smiles> is A member of the class of  benzoyl-CoAs having 2-aminobenzoyl as the S-acyl group. Its functional parent is benzoyl-CoA. Its functional parent is anthranilic acid. It is a conjugate acid of anthraniloyl-CoA(4-). It is also related to or classified as benzoyl-CoAs.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 8-hydroxyoctanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from an 8-hydroxyoctanoic acid. It is a conjugate acid of an oscr#14(1-).
The molecule <smiles>COC1=C(C2=C3C(=C1)C=CN=C3C(=O)C4=CC5=C(C=C42)OCO5)OC</smiles> is an oxoaporphine alkaloid isolated from Annona glabra and has been shown to exhibit acetylcholinesterase inhibitory activity. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an organic heteropentacyclic compound, an oxacycle, an aromatic ether, an alkaloid antibiotic and an oxoaporphine alkaloid. It derives from an aporphine.
The molecule <smiles>O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Mn+2]</smiles> is a hydrate that is the hexahydrate form of manganese(II) sulfate. It has a role as a nutraceutical. It is a hydrate, a manganese molecular entity and a metal sulfate. It contains a manganese(II) sulfate.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])O)O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It derives from a prostaglandin F2alpha-CoA(4-). It is a conjugate base of a prostaglandin F2alpha.
The molecule <smiles>OC1C(=O)Nc2ccccc12</smiles> is an oxindole that is 1,3-dihydro-2H-indol-2-one substituted by a hydroxy group at position 3. It is also related to or classified as oxindoles, hydroxyindoles.
The molecule <smiles>CC(=O)C1=C(O)C=C[C@@](C)(C1=O)c1c(O)c(C)c(O)c(C(C)=O)c1O</smiles> is (6R)-2-acetyl-6-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-3-hydroxy-6-methylcyclohexa-2,4-dien-1-one. Its functional parent is phloroglucinol. It is a conjugate acid of (4R)-2-acetyl-4-(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)-4-methyl-3-oxocyclohexa-1,5-dien-1-olate. It is also related to or classified as cyclic ketone.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O</smiles> is a purine 2'-deoxyribonucleoside 5'-triphosphate having guanine as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-triphosphate, a guanyl deoxyribonucleotide and a deoxyguanosine phosphate. It is a conjugate acid of a dGTP(3-).
The molecule <smiles>N1=C(C(=NC=C1)C(F)(F)F)C(=O)NC2=CC=CC=C2C3=CC=C(C(=C3)F)F</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of pyrazine-2-carboxylic acid with the amino function of 3',4'-difluoro[1,1'-biphenyl]-2-amine. It has the role of antifungal agrochemical.  It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as difluorobenzene . It is also related to or classified as biphenyls, pyrazines, organofluorine pesticide, aromatic amide.
The molecule <smiles>C#N</smiles> is a one-carbon compound consisting of a methine group triple bonded to a nitrogen atom It has a role as a human metabolite, an Escherichia coli metabolite and a poison. It is a hydracid and a one-carbon compound. It is a conjugate acid of a cyanide. It is a tautomer of a hydrogen isocyanide.
The molecule <smiles>C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of Biebrich scarlet. It is a conjugate base of a Biebrich scarlet (acid form).
The molecule <smiles>O=C(O)/C=C(/C=C/[C@H](C/C=C/CC/C=C/C=C\C[C@@H](OC)/C(=C\C=C(C)C)/C)C)\CC(=O)O</smiles> is Isobongkrekic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>NC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O</smiles> is an amino monosaccharide obtained by replacement of the 8-hydroxy group of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid by an amino group. It is also related to or classified as amino monosaccharide, carbohydrate acid derivative.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC(CCC)C(O)=O</smiles> is A branched-chain saturated fatty acid that comprises of a propyl substituent on a pentanoic acid stem. It has the role of psychotropic drug. It has the role of antimanic drug. It has the role of anticonvulsant. It has the role of teratogenic agent. It has the role of GABA agent. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of neuroprotective agent. Its functional parent is valeric acid. It is a conjugate acid of valproate. It is also related to or classified as branched-chain saturated fatty acid, branched-chain fatty acid.
The molecule <smiles>Cc1c(N)cc(N)cc1NO</smiles> is A member of the class of aminotoluenes that is 2,4-diaminotoluene bearing an additional hydroxylamino substituent at position 6. It has the role of xenobiotic metabolite. It is also related to or classified as aminotoluene, hydroxylamines.
The molecule <smiles>[H][C@@]1(C[C@@]23C=C[C@]1(OC)[C@@H]1OC4=C(O)C=CC5=C4[C@]21CCN(C)[C@@H]3C5)[C@](C)(O)CCC</smiles> is etorphine. It has the role of opioid analgesic. It has the role of sedative. It has the role of opioid receptor agonist.  It is also related to or classified as alcohol . It is also related to or classified as morphinane alkaloid.
The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a C-glycosyl compound that consists of chrysoeriol substituted by a 1,5-anhydro-D-glucitol moiety at position 6. It has a role as a metabolite. It is a trihydroxyflavone, a monomethoxyflavone, a monosaccharide derivative and a C-glycosyl compound. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone. It is a conjugate acid of an isoscoparin-7-olate.
The molecule <smiles>BrC=1C2=C(C(Br)=C(Br)C1Br)C(OC2=O)=O</smiles> is Tetrabromophthalic anhydride. It is also related to or classified as cyclic dicarboxylic anhydride, 2-benzofurans.
The molecule <smiles>CC1=C(C2=C(C(=C1OS(=O)(=O)[O-])C)SC(=N2)NC)CC3=CN=CC=C3</smiles> is an aryl sulfate oxoanion that is the conjugate base of 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate.
The molecule <smiles>S1[C@@]2(CC(=O)N[C@@H](C=3SC=C(N3)C=C(C=C[C@]4(C[C@@H]1[C@](O)(C)CC2)OC4)CCC)C)CC(=O)O</smiles> is Weishanmycin A3. It is also related to or classified as organosulfur heterocyclic compound, organic heteromonocyclic ring.
The molecule <smiles>C[C@H](CC/C=C(/C)\\C(=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(CC[C@H](C7)O)C)O)O)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oic acid. It has a role as a bile acid metabolite, a human metabolite and a mouse metabolite.
The molecule <smiles>O1C(=C(O)C(O)=C1C(OC)=O)C(OC)=O</smiles> is Dimethyl 3,4-dihydroxyfuran-2,5-dicarboxylate. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>O=C1C=2OC([C@H]3CCC(=C[C@H]3C2C(=O)C=4C1=C(OC)C=C(OC)C4)C)(C)C</smiles> is Naphthgeranine A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=O)O)O</smiles> is a hydroxyicosapentaenoic acid that consists of 6E,8Z,11Z,14Z,17Z-icosapentaenoic acid with the hydroxy group located at position 5. It has a role as a mouse metabolite. It is a conjugate acid of a 5-HEPE(1-).
The molecule <smiles>C[C@H](/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)C/C(=C/C(=O)OCCCCCCCC(=O)NC2=C3C(=CSS3)NC2=O)/C)[C@H](C)O</smiles> is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is an enoate ester, a lactam and an organosulfur heterocyclic compound.
The molecule <smiles>[H]C(=O)C(N)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is serine in which the alcoholic hydroxy group has been formally oxidised to the corresponding formyl group. Its functional parent is serine. It is also related to or classified as alanine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>COC1=CC(=CC(=C1O[C@@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@@H](CO)[C@H](C6=C(C(=CC=C6)O)OC)O)OC</smiles> is a natural product found in Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a dimethoxybenzene, a furofuran, a primary alcohol and a secondary alcohol.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CCC)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-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>C(CC(=O)[O-])C(C(C(=O)[O-])O)C(=O)[O-]</smiles> is a tricarboxylic acid trianion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a homoisocitrate(2-).
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)NC(=O)C)O[C@H]4[C@H]([C@H](OC([C@@H]4O)O)CO)O)COS(=O)(=O)O)CO)O)CO)O)O</smiles> is an amino tetrasaccharide comprised of two N-acetylated glucosamine residues, of which one is sulfated on O-6, and two galactosyl residues, of which one is at the reducing end. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite. It is an organic molecular entity and an amino tetrasaccharide.
The molecule <smiles>CC1C(=O)CCS1</smiles> is a member of the class of tetrahydrothiophenes that is thiolane substituted by a methyl group at position 2 and an oxo group at position 3 respectively. It has a role as a flavouring agent and a metabolite. It is a member of tetrahydrothiophenes and a cyclic ketone. It derives from a hydride of a tetrahydrothiophene.
The molecule <smiles>O1C2N3C4C(N5CCOC5[C@H]6C[C@@H]2NC46)C=7C(C3C1)=C(O)C(OC)=C(C)C7O</smiles> is Bioxalomycin alpha1. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>CC(=CCC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)C</smiles> is trianion of 2-cis,6-cis-farnesyl diphosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2-cis,6-cis-farnesyl diphosphate.
The molecule <smiles>C1=CC(=NC(N1[C@@H]2O[C@H](COP(O[C@@]3(C[C@@H](O)[C@@H](O)[C@](O3)([C@H](O)C[NH3+])[H])C(=O)[O-])(=O)[O-])[C@H]([C@H]2O)O)=O)N</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>COC1=C(C=C2C(=C1)NC3=C(C[C@]45CCO[C@H]4CCN6[C@@H]5[C@@]23CC6)C(=O)OC)O</smiles> is an indole alkaloid isolated from Tabernaemontana corymbosa, and has been shown to exhibit cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an aromatic ether, an indole alkaloid, a member of phenols, a methyl ester and an organic heterohexacyclic compound.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-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>CC/C=C\\C[C@H](/C=C\\C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCC(=O)[O-])O)O</smiles> is a dihydroxydocosahexaenoate that is the conjugate base of aspirin-triggered protectin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an aspirin-triggered protectin D1.
The molecule <smiles>C[C@@H](CN1C=CC2=CC(=C(C=C21)Cl)F)N</smiles> is a 1-(6-chloro-5-fluoroindol-1-yl)-propan-2-amine that has S configuration. A selective agonist for both the 5-hydroxytryptamine 2B (5-HT2B) and 5-hydroxytryptamine 2C (5-HT2C)serotonin receptor subtypes, commonly used as fumarate salt. It has a role as a 5-hydroxytryptamine 2B receptor agonist and a 5-hydroxytryptamine 2C receptor agonist.
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 A disaccharide phosphate that is sucrose carrying a single monophosphate substituent at position 6 on the glucose ring. It has the role of Escherichia coli metabolite. Its functional parent is sucrose. It is a conjugate acid of sucrose 6(G)-phosphate(2-). It is also related to or classified as disaccharide phosphate.
The molecule <smiles>[H]C(C)=CC([O-])=O</smiles> is the conjugate base of but-2-enoic acid. It is also related to or classified as butenoate .
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O</smiles> is a glycosylxylose consisting of beta-D-glucopyranuronic acid and beta-D-xylopyranose joined in sequence by a (1->4) glycosidic bond. It is a glucosiduronic acid, a glycosylxylose and a monocarboxylic acid.
The molecule <smiles>Oc1cccc(c1)C(=O)c1c(O)cc(O)cc1[O-]</smiles> is A phenolate anion that is the conjugate base of 2,3',4,6-tetrahydroxybenzophenone, obtained by deprotonation of the phenolic hydroxy group at position 2; major species at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>COC(=O)c1ccccc1O</smiles> is A benzoate ester that is the methyl ester of salicylic acid. It has the role of insect attractant. It has the role of metabolite. It has the role of flavouring agent. Its functional parent is salicylic acid. It is also related to or classified as methyl ester . It is also related to or classified as salicylates, benzoate ester.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O</smiles> is an N-acylneuraminic acid where the N-acyl group is specified as acetyl. It has a role as an antioxidant, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor, a bacterial metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of a N-acetylneuraminate.
The molecule <smiles>CCn1cc(C(O)=O)c(=O)c2cc(F)c(nc12)N1CCNCC1</smiles> is A 1,8-naphthyridine derivative that is 1,4-dihydro-1,8-naphthyridine with an ethyl group at the 1 position, a carboxy group at the 3-position, an oxo sustituent at the 4-position, a fluoro substituent at the 5-position and a piperazin-1-yl group at the 7 position. An antibacterial, it is used in the treatment of urinary-tract infections and gonorrhoea. It has the role of antibacterial drug. It has the role of DNA synthesis inhibitor. It is also related to or classified as monocarboxylic acid, amino acid, N-arylpiperazine, 1,8-naphthyridine derivative, quinolone antibiotic, fluoroquinolone antibiotic.