mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[NH2+]CC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1</smiles> is an ammonium ion resulting from the protonation of the amino group of dipivefrin. It is a conjugate acid of dipivefrin. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C=O</smiles> is an arenecarbaldehyde that is 1,3-benzodioxole substituted by a formyl substituent at position 5. It has been isolated from Piper nigrum. It has a role as a plant metabolite, a fragrance and an insect repellent. It is a member of benzodioxoles and an arenecarbaldehyde.
The molecule <smiles>[C@H]12[C@@]3([C@H](C[C@](C1)(CN3CCC=4C5=C(C=CC=C5)NC42)[H])CC)[H]</smiles> is A monoterpenoid indole alkaloid with formula C19H24N2. It is isolated from the flowering plant genus, Tabernaemontana and exhibits anti-addictive properties. It has the role of oneirogen. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of plant metabolite. It is also related to or classified as organic heteropentacyclic compound, indole alkaloid fundamental parent, tertiary amino compound, monoterpenoid indole alkaloid.
The molecule <smiles>CCCCC/C=C/C=C\\1/C=CC(=O)[C@@H]1C/C=C\\CCCC(=O)O</smiles> is a prostaglandin A derivative that is prostaglandin A2 lacking the 15-hydroxy group and having C=C double bonds at positions 12(13) and 14(15). It is an oxo monocarboxylic acid, a cyclic ketone and a prostaglandins A. It derives from a prostaglandin A2.
The molecule <smiles>C[N+](C)(C)CCOP(=O)(O)OCCCCCC(=O)O</smiles> is a phosphocholine linked to 6-hydroxyhexanoic acid via a phosphodiester linkage. It is a conjugate acid of a 6-(O-phosphocholine)oxyhexanoic acid betaine and a 6-(O-phosphocholine)oxyhexanoate.
The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3R)-hydroxy group of procyanidin B2. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B2.
The molecule <smiles>C1=CC(=CC=C1N)S(=O)(=O)N=C(N)N</smiles> is a sulfonamide incorporating a guanidine moiety used to block the synthesis of folic acid; mostly used in veterinary medicine It has a role as an antiinfective agent.
The molecule <smiles>C/C=C(\\C)/C(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)CCC4=CC(=O)OC4</smiles> is a diterpene lactone isolated from the whole plant of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)N)N</smiles> is a 13 amino acid oligopeptide which is the ligand for the apelin receptor (also known as the APJ receptor). It exhibits hypotensive and neuroprotective effects, and may be a potential prognostic biomarker for acute ischemic stroke and multiple sclerosis. It has a role as an antihypertensive agent, a biomarker, an autophagy inhibitor, a neuroprotective agent and a human metabolite. It is a conjugate base of an apelin-13(3+).
The molecule <smiles>C1=CC=C(C(=C1)N)OS(=O)(=O)O</smiles> is an aryl sulfate that is 2-aminophenol in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a substituted aniline. It derives from a 2-aminophenol. It is a conjugate acid of a 2-aminophenyl sulfate.
The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O</smiles> is aldehydo-D-galacturonate. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as galacturonate.
The molecule <smiles>CN1CCC=C1C2=CNC(=O)C=C2</smiles> is a member of the class of pyrrolines that is N-methyl-2-pyrroline carrying a 6-hydroxypyridin-3-yl substituent at position 2. It has a role as a bacterial xenobiotic metabolite. It is a pyrroline and a monohydroxypyridine. It derives from a myosmine. It is a conjugate base of a 6-hydroxy-N-methylmyosmine(1+).
The molecule <smiles>C(C=1C=CC(=CC1)O)([O-])=O.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of 4-hydroxybenzoic acid by a sodium ion. It has the role of plant metabolite. It has the role of algal metabolite. It is also related to or classified as organic sodium salt.
The molecule <smiles>CC1(CC2=C(C(NC3=C2C4=CC=CC=C4C=C3)C5=CC(=C(C=C5)N(C)C)Br)C(=O)C1)C</smiles> is a partially hydrogenated benzophenanthridine carrying an oxo group at C-4, geminal methyl groups at C-2 and a 3-bromo-4-(dimethylamino)phenyl group at C-5. It has a role as an EC 3.5.1.2 (glutaminase) inhibitor.
The molecule <smiles>C1=C(C(=CC(=C1O)O)O)C[C@@H](C(=O)O)N</smiles> is an L-alpha-amino acid that is L-dopa carrying an additional hydroxy substituent at position 6. It is a non-proteinogenic L-alpha-amino acid and a L-phenylalanine derivative. It derives from a L-dopa.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)O)NC(=O)C)O</smiles> is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-rhamnoosyl and beta-D-glucosyl residues all linked (1->4), to the galactosyl residue of which is attached an N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit via a (1->3) linkage, while to the rhamnosyl residue is linked (1->3) an alpha-D-galactosyl residue, with all repeating units being linked (1->4). Desialylated polysaccharide of Streptococcus suis serotype 1/2.
The molecule <smiles>CCOC(=O)[C@H](CCSC)N</smiles> is an L-methionine derivative that is the ester obtained by formal condensation of the carboxy group of L-methionine with ethanol. It has a role as a potassium channel blocker. It is an alpha-amino acid ester and a L-methionine derivative.
The molecule <smiles>C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)O)CO)O)O)O</smiles> is a glycosylmannose consisting of alpha-D-mannopyranose having an alpha-abequopyranosyl residue attached at the 3-position. It has a role as an epitope.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H](CO)[C@H]([C@H]2[C@@H]([C@H](C[C@@](O2)(C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)NC(=O)C)O)CO)CO)O)O)NC(=O)CO)O)O</smiles> is a linear amino tetrasaccharide comprising an alpha-N-acetylneuraminyl residue, an alpha-N-glycoloylneuraminyl residue, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3) and (1->4). It is a glucosamine oligosaccharide and an amino tetrasaccharide.
The molecule <smiles>Cl.CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1</smiles> is the hydrochloride salt of dipivefrin. It is used topically as eye drops to reduce intra-ocular pressure in the treatment of open-angle glaucoma or ocular hypertension. It has the role of sympathomimetic agent. It has the role of adrenergic agonist. It has the role of antiglaucoma drug. It is also related to or classified as hydrochloride.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=CC=C3)[C@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzamide. 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@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)CCC5=CC(=O)CC[C@]35C</smiles> is a steroid glucuronide anion that is the conjugate base of testosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a testosterone 17-glucosiduronic acid.
The molecule <smiles>C(C[NH3+])C(=O)[O-]</smiles> is zwitterionic form of beta-alanine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a beta-alanine.
The molecule <smiles>Cc1ccc(C)c(N)c1</smiles> is A primary arylamine that is aniline in which the hydrogens at the 2- and 5-positions are replaced by methyl groups. It is used in the manufacture of dyes and other chemicals.  It is also related to or classified as primary arylamine . It is also related to or classified as dimethylaniline.
The molecule <smiles>CSCC[C@@H](C(=O)[O-])NC(=O)N</smiles> is an N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-carbamoyl-L-methionine. Major microspecies at pH 7.3. It is a conjugate base of a N-carbamoyl-L-methionine. It is an enantiomer of a N-carbamoyl-D-methioninate.
The molecule <smiles>CCC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(C)C(=O)C3=CC=CC=C3F</smiles> is 2-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-methylbenzamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=C(C=C3)N4CCCCC4)N=N2)[C@@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[4-(1-piperidinyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)OC[C@@H]1C[C@H]2[C@H](C[C@]3([C@H]1CCC3=O)C)C(=C)C(=O)O2</smiles> is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and an acetate ester.
The molecule <smiles>CCCCCCCCCO</smiles> is a fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of nine carbon atoms. It has been isolated as a component of volatile oils from plants like Hordeum vulgare. It has a role as a plant metabolite and a volatile oil component. It derives from a hydride of a nonane.
The molecule <smiles>[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)OP(O)(=O)O)O)OP(=O)(O)O)O</smiles> is A myo-inositol bisphosphate in which the two phosphate groups are located at positions 2 and 4. Its functional parent is myo-inositol. It is also related to or classified as myo-inositol bisphosphate.
The molecule <smiles>CCCCCCCCCC(=O)CC(=O)O</smiles> is a 3-oxo fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 3-oxododecanoate.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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 an organophosphate oxoanion that is the dianion of L-galactose 1-phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as a fundamental metabolite. It is a conjugate base of a L-galactose 1-phosphate.
The molecule <smiles>CC(O)(P(=O)(O)[O-])P(=O)(O)[O-].[Na+].[Na+]</smiles> is an organic sodium salt resulting from the replacement of two protons from etidronic acid (one from from each of the phosphonic acid groups) by sodium ions. It has a role as a bone density conservation agent, an antineoplastic agent and a chelator. It contains an etidronic acid(2-).
The molecule <smiles>C/C=C/C=C/C=C/[C@H](C/C=C/C[NH3+])O</smiles> is an ammonium ion resulting from the protonation of the amino group of (2E,5S,6E,8E,10E)-1-aminododeca-2,6,8,10-tetraen-5-ol. The major species at pH 7.3. It is a conjugate acid of a (2E,5S,6E,8E,10E)-1-aminododeca-2,6,8,10-tetraen-5-ol.
The molecule <smiles>C1=CC=C(C=C1)COC2=C(C=C(C3=C2N=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5</smiles> is a member of quinolines. It has a role as a fluorochrome. It is a conjugate base of an 8-benzyloxy-5,7-diphenylquinoline(1+).
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC(=NC=C3)N4CCOCC4)N=N2)[C@H](C)CO</smiles> is 1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-[2-(4-morpholinyl)-4-pyridinyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC=1C(=C(CCCCCCC/C=C\C/C=C\C/C=C\CC)C=CC1)C(O)=O</smiles> is 6-((8Z,11Z,14Z)-heptadeca-8,11,14-trien-1-yl)salicylic acid. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
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/C=C/CC(=O)O)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-oxo-5,6-dehydrosuberic acid. It is a conjugate acid of a 3-oxo-5,6-dehydrosuberyl-CoA(5-).
The molecule <smiles>Oc1ccc(cc1)C1COc2cc(O)cc(O)c2C1=O</smiles> is A hydroxyisoflavanone comprising isoflavanone carrying three hydroxy substituents at positions 5, 7 and 4'. It has the role of bacterial metabolite. It is also related to or classified as hydroxyisoflavanone.
The molecule <smiles>C(CC(=O)[O-])C(C(=O)[O-])[NH3+]</smiles> is an alpha-amino-acid anion that is the conjugate base of glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a fundamental metabolite. It is a conjugate base of a glutamic acid. It is a conjugate acid of a glutamate(2-).
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)F)N=N2)[C@H](C)CO</smiles> is 3-fluoro-N-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=NC(=C1)C2=CC=CC=N2)C#N</smiles> is a pyridine alkaloid that is 2,2'-bipyridine-6-carbonitrile substituted by a methoxy group at position 4. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aromatic ether, a member of bipyridines, a pyridine alkaloid and a nitrile. It derives from a hydride of a 2,2'-bipyridine.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine having stearoyl (octadecanoyl) as the acyl substituent. It has a role as a human metabolite. It derives from an octadecanoic acid.
The molecule <smiles>CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C</smiles> is a methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a 2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl group. It is an ether, a methanesulfonate ester and a member of 1-benzofurans.
The molecule <smiles>CCC1=CN=C(S1)N2[C@H]([C@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CCCCC4)CO</smiles> is (2R,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#16 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#16 and a (3R,9R)-3,9-dihydroxydecanoic acid. It is a conjugate acid of a bhas#16(1-).
The molecule <smiles>CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1</smiles> is A pyrazolo[4,3-d]pyrimidin-7-one having a methyl substituent at the 1-position, a propyl substituent at the 3-position and a 2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl group at the 5-position. It has the role of vasodilator agent. It has the role of EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor.  It is also related to or classified as sulfonamide . It is also related to or classified as piperazines, pyrazolopyrimidine.
The molecule <smiles>CC1=CC(N(C2=CC3=C(C=C12)/C(=C/C=C/C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])/C=C(O3)C6=CC=CC=C6)CCCS(=O)(=O)[O-])(C)C.[Na+].[Na+]</smiles> is an organic disodium salt having 3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-2-{3-[6,8,8-trimethyl-2-phenyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-677(2-).
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CS(=O)(=O)O)O)O)O)O)O</smiles> is a UDP-sugar having 6-sulfoquinovose as the sugar component. It is an UDP-sugar and a carbohydrate sulfonate. It derives from a quinovose. It is a conjugate acid of an UDP-6-sulfoquinovose(3-).
The molecule <smiles>CN(C[C@@H]1[C@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)C(=O)C4=CC=CC=N4</smiles> is N-[[(2S,3R,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-N-methyl-2-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O</smiles> is an organosulfonate salt obtained by reaction of pentamidine with two equivalents of 2-hydroxyethylsulfonic acid. It has a role as a trypanocidal drug. It contains a pentamidinium(2+).
The molecule <smiles>C(CC(=O)O)[C@H](C(=O)O)N</smiles> is an optically active form of glutamic acid having D-configuration. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a D-alpha-amino acid and a glutamic acid. It is a conjugate acid of a D-glutamate(1-). It is an enantiomer of a L-glutamic acid.
The molecule <smiles>CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1</smiles> is A beta-hydroxy ketone that is 5-hydroxydecan-3-one substituted by a 4-hydroxy-3-methoxyphenyl moiety at position 1; believed to inhibit adipogenesis. It is a constituent of fresh ginger. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as guaiacols . It is also related to or classified as beta-hydroxy ketone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a 26-carbon, straight-chain, saturated fatty acid. It is a very long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a cerotate.
The molecule <smiles>C/C(=C\\C=C\\C(=C\\C(=O)O)\\C)/C=C/C1=C(C(=O)CCC1(C)C)CO</smiles> is a retinoid that consists of all-trans-retinoic acid carrying an oxo substituent at position 4 and a hydroxy substituent at position 18. It is a retinoid, an enone, a hydroxy monocarboxylic acid and an oxo monocarboxylic acid. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4-oxo-18-hydroxyretinoate.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1C=CC(=N1)C(=O)O</smiles> is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 3. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a N-methylpyrazole.
The molecule <smiles>C1=CC(=C(C(=C1)O)C(=O)O)CC(=O)C2=CC=C(C=C2)O</smiles> is a monohydroxybenzoic acid that is 2-hydroxybenzoic acid substituted by a 2-(4-hydroxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a monohydroxybenzoic acid, a member of phenols and an aromatic ketone.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 3', 4', 5, 5' and 7. It has been isolated from the leaves of Myrica rubra and other plants. It has a role as a cyclooxygenase 1 inhibitor, an antineoplastic agent, an antioxidant, a plant metabolite, a food component and a hypoglycemic agent. It is a hexahydroxyflavone and a 7-hydroxyflavonol. It is a conjugate acid of a myricetin(1-).
The molecule <smiles>CC(C)[C@H](O)C(O)=O</smiles> is the S-enantiomer of 2-hydroxy-3-methylbutyric acid. It is used as a chiral building block for peptide synthesis. It has the role of chiral reagent. It has the role of human metabolite. It is a conjugate acid of (S)-2-hydroxy-3-methylbutyrate. It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid .
The molecule <smiles>CC[N+](C)(C)C1=CC(=CC=C1)O.[Cl-]</smiles> is the chloride salt of edrophonium. A reversible inhibitor of cholinesterase with a rapid onset (30-60 seconds after injection) but a short duration of action (5-15 minutes), it is used in myasthenia gravis both diagnostically and to distinguish between under- or over-treatment with other anticholinesterases. It has also been used for the reversal of neuromuscular blockade in anaesthesia, and for the management of poisoning due to tetrodotoxin, a neuromuscular blocking toxin found in puffer fish and other marine animals. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a diagnostic agent and an antidote. It is a quaternary ammonium salt and a chloride salt. It contains an edrophonium.
The molecule <smiles>CN(C)C=O</smiles> is a member of the class of formamides that is formamide in which the amino hydrogens are replaced by methyl groups. It has a role as a polar aprotic solvent and a hepatotoxic agent. It is a volatile organic compound and a member of formamides. It derives from a formamide.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC(C)C)N=N2)[C@@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid propan-2-yl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC[C@@H](CC/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)O)O</smiles> is a trienoic fatty acid obtained by formal hydrogenation across the 13,14-double bond of lipoxin A4. It has a role as a human metabolite. It is a long-chain fatty acid, a trienoic fatty acid, an icosanoid and a hydroxy polyunsaturated fatty acid.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)N)C(=O)N(C[C@H]1OC)C)C</smiles> is (5S,6R,9R)-14-amino-5-methoxy-3,6,9-trimethyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.