mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O[C@@H]1CC(=C[C@@H](OP(O)(O)=O)[C@H]1O)C(O)=O</smiles> is 3-phosphoshikimic acid. It has the role of Escherichia coli metabolite. Its functional parent is shikimic acid. It is a conjugate acid of 3-phosphonatoshikimate(3-). It is also related to or classified as phosphoshikimic acid.
The molecule <smiles>C(=C/Cl)\\C(=O)O</smiles> is a chlorocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is substituted by chlorine. It is a chlorocarboxylic acid and a monocarboxylic acid. It derives from an acrylic acid. It is a conjugate acid of a 3-chloroacrylate.
The molecule <smiles>[O-]C(=O)C(=O)COP([O-])([O-])=O</smiles> is A carboxyalkyl phosphate oxoanion resuting from deprotonation of the carboxy and phosphate groups of 3-phosphooxypyruvic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is pyruvate. It is also related to or classified as carboxyalkyl phosphate oxoanion.
The molecule <smiles>C[C@@H](C1=CC=C(C=C1)N2CCCC2=O)C(=O)NC3=NNC(=C3)C4CC4</smiles> is a carboxamide resulting from the formal condensation of the primary amino group of 5-cyclopropyl-1H-pyrazol-3-amine with the carboxy group of (2S)-2-phenylpropanoic acid in which the phenyl ring is substituted at the para position by a 2-oxopyrrolidin-1-yl group. A CDK2 inhibitor with antineoplastic activity. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is a member of pyrrolidin-2-ones, a member of pyrazoles, a member of cyclopropanes, a secondary carboxamide and a tertiary carboxamide.
The molecule <smiles>C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=NC=CS3</smiles> is N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)OC)C(=O)NC3=NC=C(C=C3)Cl</smiles> is a secondary carboxamide obtained by formal condensation of the carboxy group of 4-(N,N-dimethylcarbamimidoyl)benzoic acid with the amino group of 2-amino-N-(5-chloropyridin-2-yl)-5-methoxybenzamide. A synthetic anticoagulant compound that targets activated factor Xa in the coagulation cascade. It has a role as an anticoagulant and an EC 3.4.21.6 (coagulation factor Xa) inhibitor. It is a member of guanidines, a member of benzamides, a secondary carboxamide, a monochloropyridine and a monomethoxybenzene.
The molecule <smiles>[O-]C(=O)C(=O)CP([O-])([O-])=O</smiles> is A triply-charged monocarboxylic acid anion obtained by deprotonation of the carboxy and phospho groups of 3-phosphonopyruvic acid. Its functional parent is pyruvate. Its functional parent is phosphonate(2-). It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>COC1=CC2=C(C=C1)NC=C2/C=C\\3/C4=C(C=CC(=C4)NC(=O)CCN5CCCCC5)NC3=O</smiles> is an oxindole that is 5-amino-oxindole in which the 5-amino group has undergone formal condensation with the carboxy group of 3-(piperidin-1-yl)propanoic acid to give the corresponding carboxamide and in which the hydrogens at position 3 have been replaced by a (5-methoxy-1H-indol-3-yl)methylene group (Z configuration). It is an inhibitor of extracellular signal-regulated kinase (ERK) dimerisation. It has a role as an ERK dimerisation inhibitor and an antineoplastic agent. It is a member of piperidines, a member of oxindoles, an enamide and a secondary carboxamide.
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\\COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a decaprenyl diphosphate having (Z)-stereochemistry about all but one of the double bonds. It is a conjugate acid of a (2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-decaprenyl diphosphate(3-).
The molecule <smiles>O(C=1C=C(CC(=O)C(O)=O)C=CC1)C</smiles> is 3-(3-methoxyphenyl)-2-oxopropanoic acid. Its functional parent is pyruvic acid. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>[H][C@@]12CCC=C(C)[C@@]1(C)C(=O)[C@H](O)[C@@H](C)[C@@]2(C)C[C@@H](O)[C@@]1(CO1)C(=O)C=O</smiles> is terpentecin.  It is also related to or classified as diterpenoid . It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as octahydronaphthalenes, carbocyclic antibiotic.
The molecule <smiles>CSC[C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O</smiles> is a ribose monophosphate and a thioribose phosphate. It has a role as a mouse metabolite. It derives from a D-ribose. It is a conjugate acid of a S-methyl-5-thio-alpha-D-ribose 1-phosphate(2-).
The molecule <smiles>C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3</smiles> is N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a monocarboxylic acid amide that is the butyl amide derivative of adenosine 5'-carboxylic acid. It is a member of adenosines and a monocarboxylic acid amide.
The molecule <smiles>O([C@@H]1[C@H]([C@H](O[C@@H]2[C@H](OC(O)[C@@H]([C@H]2O)O)CO)O[C@@H]([C@@H]1O)CO)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O</smiles> is the conjugate base of alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-D-glucose arising from deprotonation of the neuraminosyl carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>C(CC(=O)NCCCN=[N+]=[N-])CC(=O)O</smiles> is an oxo monocarboxylic acid in which pentanoic acid is substituted at C-5 with an oxo group and a 3-azidopropylamino group. It is an oxo monocarboxylic acid, an azide and a secondary carboxamide.
The molecule <smiles>C[C@@](CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)OC)O)O)O)O</smiles> is a viscumneoside that is rhamnacine (3',7-dimethylquercetin) in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucoside and in which the hydroxy group at position 6 of the glucosyl moiety has been acylated by formal condensatio with the pro-R carboxy group of 3-hydroxy-3-methylglutaric acid. It has a role as a plant metabolite. It is a viscumneoside, a glycosyloxyflavone, a dicarboxylic acid monoester, a tertiary alcohol and a beta-D-glucoside. It derives from a 3-hydroxy-3-methylglutaric acid and a rhamnacene.
The molecule <smiles>CCCC(C(O)C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of 3-propylmalic acid. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as 2-hydroxy carboxylate .
The molecule <smiles>CNC1=CC=CC=C1C(=O)O</smiles> is an aromatic amino acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is substituted by a methyl group. It has a role as a plant metabolite. It derives from an anthranilic acid. It is a conjugate acid of a N-methylanthranilate.
The molecule <smiles>COC(=O)OC</smiles> is a carbonate ester that is carbonic acid in which both hydrogens are replaced by methyl groups. A flammable, colourless liquid (m.p. 2-4℃, b.p. 90℃) with a characterstic ester-like odour, it is used as a 'green' methylating agent and as a solvent. It has a role as a solvent and a reagent.
The molecule <smiles>CSCC[C@H]1C(=O)NC(=O)N1</smiles> is an L-5-monosubstituted hydantoin in which the substituent is specified as 2-(methylthio)ethyl. It derives from a L-methionine. It is an enantiomer of a (R)-5-[2-(methylthio)ethyl]hydantoin.
The molecule <smiles>COC1=C(C=C(C=C1)C[C@H]2C3=CC(=C(C=C3CC[NH2+]2)OC)O)O</smiles> is a secondary ammonium ion that is the conjugate acid of (S)-norreticuline, resulting from the protonation of the secondary amino group. The major species at pH 7.3. It is a conjugate acid of a (S)-norreticuline.
The molecule <smiles>N[C@@H](CS(O)=O)C(O)=O</smiles> is the organosulfinic acid arising from oxidation of the sulfhydryl group of L-cysteine. It has the role of metabotropic glutamate receptor agonist. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of 3-sulfino-L-alanine(1-). It is also related to or classified as organosulfinic acid . It is also related to or classified as S-substituted L-cysteine .
The molecule <smiles>[C@@H](C([C@H](C(=O)O)O)O)(C(=O)O)O</smiles> is an arabinaric acid. It is a conjugate acid of a L-arabinarate(1-). It is an enantiomer of a D-arabinaric acid.
The molecule <smiles>[H][C@]12CC[C@]3(C)C(=O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)c(OC)cc21</smiles> is A 17-oxo steroid that is estrone in which the hydrogen at position 2 has been replaced by a methoxy group. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is estrone. 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 aromatic ether, alicyclic ketone, 3-hydroxy steroid.
The molecule <smiles>[S-][H]</smiles> is hydrosulfide. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is a conjugate acid of sulfide(2-). It is also related to or classified as sulfur hydride.
The molecule <smiles>C(C(CO)O)C(CO)O</smiles> is a tetrol consisting of pentane with four hydroxy substituents placed at positions 1, 2, 4 and 5. It derives from a hydride of a pentane.
The molecule <smiles>CO/C=C(\\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC</smiles> is an aryloxypyrimidine having a 4,6-diphenoxypyrimidine skeleton in which one of the phenyl rings is cyano-substituted at C-2 and the other carries a 2-methoxy-1-(methoxycarbonyl)vinyl substituent, also at C-2. An inhibitor of mitochondrial respiration by blocking electron transfer between cytochromes b and c1, it is used widely as a fungicide in agriculture. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, a xenobiotic, an environmental contaminant, an antifungal agrochemical and a quinone outside inhibitor. It is a nitrile, an aryloxypyrimidine, an enoate ester, an enol ether, a methyl ester and a methoxyacrylate strobilurin antifungal agent.
The molecule <smiles>COc1cc(cc(OC)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> is A dimethoxyflavone that is myricetin in which the hydroxy groups at positions 3' and 5' have been replaced by methoxy groups. It has the role of metabolite. It has the role of platelet aggregation inhibitor. Its functional parent is myricetin. It is a conjugate acid of syringetin(1-). It is also related to or classified as 3',5'-dimethoxyflavone . It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as 3'-methoxyflavones . It is also related to or classified as dimethoxyflavone.
The molecule <smiles>[O][O-]</smiles> is superoxide. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as diatomic oxygen, inorganic radical anion, oxygen radical, reactive oxygen species.
The molecule <smiles>C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCF</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of hydroxy(diphenyl)acetic acid with the hydroxy group of (3-endo,8-syn)-8-(2-fluoroethyl)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane. Its bromide salt is used as a drug for the treatment asthma and chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist, an anti-asthmatic drug and an antispasmodic drug. It is a carboxylic ester, a quaternary ammonium ion, a tertiary alcohol, an azabicycloalkane and an organofluorine compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a sphingomyelin 41:1 obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a tetracosanoic acid.
The molecule <smiles>O[C@@H](CS(O)(=O)=O)C(O)=O</smiles> is the (R)-enantiomer of 3-sulfolactic acid. It is a conjugate acid of (R)-3-sulfolactate. It is also related to or classified as 3-sulfolactic acid .
The molecule <smiles>C(CS(=O)(=O)O)O</smiles> is an alkanesulfonic acid in which the sulfo group is directly linked to a 2-hydroxyethyl group. It has a role as a human metabolite. It is a conjugate acid of an isethionate.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)[O-])O)C4=CC(=C(C(=C4)O)[O-])O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O</smiles> is a flavonoid oxoanion resulting from the deprotonation of the hydroxy groups at positions 5 and 7 of the flavonoid ring of myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. Identified in Fig. S21 peak 2 of PMID:29967287. It is a conjugate base of a myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside].
The molecule <smiles>CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)Br)O)Br</smiles> is 1-Benzofuran substituted at C-2 and C-3 by an ethyl group and a 3,5-dibromo-4-hydroxybenzoyl group respectively. An inhibitor of CYP2C9, it is used as an anti-gout medication. It has a role as a uricosuric drug. It is a member of 1-benzofurans and an aromatic ketone. It derives from a 2,6-dibromophenol.
The molecule <smiles>CC(O)CCC=C(C)C</smiles> is sulcatol. It has the role of pheromone. It is also related to or classified as secondary alcohol .
The molecule <smiles>COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O</smiles> is A benzophenone that is the methyl ester of 2-(2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoic acid. It has the role of metabolite. Its functional parent is demethylsulochrin. It is a conjugate acid of sulochrin(1-).  It is also related to or classified as carboxylic ester . It is also related to or classified as phenols . It is also related to or classified as benzophenones.
The molecule <smiles>CC[C@@H](/C=C/C=C\\C=C\\[C@H](CCCCCCCC(=O)[O-])OO)OO</smiles> is an octadecanoid anion that is the conjugate base of (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a hydroperoxy fatty acid anion, a long-chain fatty acid anion, an octadecanoid anion, a polyunsaturated fatty acid anion and a lipid hydroperoxide. It is a conjugate base of a (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoic acid.
The molecule <smiles>C/C=C\\1/CN2CC[C@@H]1[C@H](C3=C(CC2)C4=CC=CC=C4N3)C(=O)OC</smiles> is an organic heterotetracyclic compound that is 1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole in which position 5 is substituted by an ethylidene group and position 7R is substituted by a methoxycarbonyl group. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound and a bridged compound. It is a conjugate base of a (16R)-deshydroxymethyl-stemmadenine(1+).
The molecule <smiles>OC(=O)C(=O)CS(O)(=O)=O</smiles> is A carboxyalkanesulfonic acid comprising pyruvic acid with a sulfo group attached at the C-3 position. It has the role of mouse metabolite. Its functional parent is pyruvic acid. It is a conjugate acid of 3-sulfonatopyruvate(2-). It is also related to or classified as carboxyalkanesulfonic acid.
The molecule <smiles>C1[C@@H](C[C@@H]([C@H]([C@@H]1[NH3+])O)O)[NH3+]</smiles> is an organic cation obtained by protonation of the amino groups of (1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol.
The molecule <smiles>NC(=O)NCCC([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of N-carbamoyl-beta-alanine arising from deprotonation of the carboxy group. It has the role of human metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC/C=C/C(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E,11R)-11-hydroxydodec-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#19 and a (2E,11R)-11-hydroxydodec-2-enoic acid.
The molecule <smiles>C(CC(=O)O)/C=C\\C/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCO)O</smiles> is a dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14R- and 22-positions. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is an omega-hydroxy fatty acid, a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoate. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid.
The molecule <smiles>C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl</smiles> is an imidazoline that is 2-amino 4,5-dihydro-1H-imidazoline in which one of the exocyclic amino hydrogens has been replaced by a 4-amino-2,6-dichlorophenyl group. It has a role as an alpha-adrenergic agonist, an antiglaucoma drug, an ophthalmology drug, a beta-adrenergic agonist and a diagnostic agent. It is a member of imidazolines, a dichlorobenzene and a member of guanidines. It is a conjugate base of an apraclonidine(1+).
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CCC(=O)C2</smiles> is 3-oxo-5beta-cholanic acid. It is a conjugate acid of 3-oxo-5beta-cholanate. It is also related to or classified as oxo-5beta-cholanic acid.
The molecule <smiles>NC(=O)NCCC(O)=O</smiles> is A beta-alanine derivative that is propionic acid bearing a ureido group at position 3. It has the role of metabolite. It has the role of mouse metabolite. Its functional parent is propionic acid. It is a conjugate acid of N-carbamoyl-beta-alaninate. It is also related to or classified as beta-alanine derivative.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC(O)=O</smiles> is 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid. It is a conjugate acid of 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanate.  It is also related to or classified as 7-oxo steroid . It is also related to or classified as oxo-5beta-cholanic acid.
The molecule <smiles>O.[O-]S(=O)(=O)[O-].[Mn+2]</smiles> is a hydrate that is the monohydrate 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>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OC/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)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C</smiles> is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine and in which the muramoyl residue is glucosaminyl-substituted at O-4. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>O=C1N(CC(=O)O[C@H]([C@@H](C(=O)[C@@](O)(C)C(NCC(NC(C=C1)=C)=O)=O)C)CCCCCCCCCCC(C)C)C</smiles> is BE-43547-A1. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C1=CC(=CN=C1)C(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NCC3=CC(=C(C=C3)Cl)Cl</smiles> is N-[(2S,3R,6R)-6-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>CC(C)[C@@H](C(=O)[O-])N</smiles> is the L-enantiomer of valinate. It has a role as a plant metabolite. It is a valinate and a L-alpha-amino acid anion. It is a conjugate base of a L-valine. It is an enantiomer of a D-valinate.
The molecule <smiles>C[C@H]1O[C@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O)[C@H]3NC(C)=O)O[C@@H]([C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2NC(C)=O)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O</smiles> is A branched amino tetrasaccharide consisting of an N-acetyl-alpha-L-fucosaminyl-(1->3)-N-acetyl-alpha-D-galacturonosaminyl-(1->3)-N-acetyl-alpha-L-quinovosamine trisaccharide unit, the galacturonosaminyl residue of which carries also an N-acetyl-alpha-L-rhamnosaminyl residue via a (1->4) glycosidic linkage. Corresponds to the tetrasaccharide repeating unit of the capsular polysaccharide of Vibrio vulnificus BO62316. It has the role of hapten. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>CCCC(CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion. It derives from a hexanoate. It is a conjugate base of a 3-hydroxyhexanoic acid.
The molecule <smiles>CCCC(C)=O</smiles> is A pentanone carrying an oxo substituent at position 2. It has the role of plant metabolite. It is also related to or classified as pentanone, methyl ketone.
The molecule <smiles>COC(=O)C1CCC(O)CN1</smiles> is A piperidinecarboxylate ester that is the methyl ester of 5-hydroxypiperidine-2-carboxylic acid. It has the role of metabolite. Its functional parent is 5-hydroxypipecolic acid. It is also related to or classified as secondary alcohol . It is also related to or classified as piperidinecarboxylate ester.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)NC(=O)NC2=O</smiles> is trianion of xanthosine 5'-diphosphate arising from deprotonation of all three OH groups of the diphosphate. It is an organophosphate oxoanion and a xanthosine 5'-phosphate. It is a conjugate base of a XDP.
The molecule <smiles>C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> is the conjugate base of D-fuconic acid; major species at pH 7.3. It is also related to or classified as fuconate .
The molecule <smiles>CN\\1C2=CC=CC=C2O/C1=C/C=C/C3=CC=[N+](C=C3)CCC[N+](C)(C)CCC[N+](C)(C)CCC[N+]4=CC=C(C=C4)/C=C/C=C\\5/N(C6=CC=CC=C6O5)C</smiles> is the tetracation of PoPo-1 dye. It has a role as a fluorochrome. It is a pyridinium ion, a benzoxazolium ion, a quaternary ammonium ion and a cyanine dye.
The molecule <smiles>CC1=CC=C(C=C1)C2=NC(=S)C3=C(N2CC4=CC=CO4)CC(OC3)(C)C</smiles> is 1-(2-furanylmethyl)-7,7-dimethyl-2-(4-methylphenyl)-5,8-dihydropyrano[4,3-d]pyrimidine-4-thione. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, oxacycle.