mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C#CC(=O)[O-]</smiles> is an acetylenic fatty acid anion and the conjugate base of propynoic acid, arising from deprotonation of the carboxylic acid group. It is a monocarboxylic acid anion, an acetylenic fatty acid anion and a short-chain fatty acid anion. It is a conjugate base of a propynoic acid.
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)C([C@]2([C@@]3([C@]([C@]4([C@]5(C[C@@](CC4)(C(C5)=C)O[C@H]6[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H]([C@H]7O)O)CO)[C@H]([C@H](O)[C@H](O6)CO)O)CC3)[H])(CCC2)C)[H])C)=O</smiles> is A diterpene glycoside that is rubusoside in which the hydroxy group at position 2 of the allylic beta-D-glucoside has been converted to the corresponding beta-D-glucoside. It is a natural herbal sweetener that is 250-300 times sweeter than sucrose (though with a bitter aftertaste), extracted from the Stevia rebaudiana plant native to South America. It has the role of antioxidant. It has the role of hypoglycemic agent. It has the role of antineoplastic agent. It has the role of sweetening agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is rubusoside. Its functional parent is steviol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as bridged compound, ent-kaurane diterpenoid, tetracyclic diterpenoid, diterpene glycoside.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C(=O)NC5=CC=CC=C5</smiles> is 1-[[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[[(1-naphthalenylamino)-oxomethyl]amino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cl[Pd]Cl</smiles> is A palladium coordination entity consisting of palladium(II) bound to two chlorine atoms. It has the role of catalyst. It is also related to or classified as palladium coordination entity.
The molecule <smiles>O=C1NC(=NC2=C1N=CN2C3OC(COP(=O)([O-])OC4C(O)C(O)C(OC4C[NH3+])OC5C(O)C(OC6OC(CO)C(O)C([NH3+])C6O)C(NC(=O)C(O)CC[NH3+])CC5[NH3+])C(O)C3O)N</smiles> is 4'-guanylylamikacin(3+). Its functional parent is amikacin(4+). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>O[W](=O)(=O)[O-]</smiles> is a monovalent inorganic anion that consists of tungstic acid where one of the two OH groups has been deprotonated. It is a tungsten oxoanion and a monovalent inorganic anion. It is a conjugate base of a tungstic acid. It is a conjugate acid of a tungstate.
The molecule <smiles>CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O</smiles> is a benzochromenone that is 6H-benzo[c]chromen-6-one which is substituted by a methyl group at position 1 and by hydroxy groups at positions 3, 7, and 9. It is the most important mycotoxin produced by the black mould Alternaria species, which are the most common mycoflora infecting small grain cereals worldwide. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and a mycotoxin. It is a benzochromenone and a member of phenols.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](OC2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of two 2-acetamido-2-deoxy-beta-D-glucopyranose residues and a D-galactopyranose residue joined in sequence by (1->4) and (1->2) glycosidic linkages. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>[H]C(C1=CC=C(F)C=C1)=C(C(=NO)CC)C</smiles> is A-967079. It has the role of TRP channel blocker. It has the role of non-narcotic analgesic. It has the role of anti-inflammatory agent. It is also related to or classified as organic molecular entity.
The molecule <smiles>O[C@@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is A isocitrate(3-) that is the conjugate base of D-erythro-isocitric acid. It has the role of fundamental metabolite. It is also related to or classified as isocitrate(3-) .
The molecule <smiles>Cc1nc(sc1C)-[n+]1nc(nn1-c1ccccc1)-c1ccccc1</smiles> is an organic cation that is tetrazolium substituted with a dimethylthiazolyl group and two phenyl groups. The cation exists in two resonance forms. It is also related to or classified as organic cation, tetrazoles.
The molecule <smiles>C([C@@H]1[C@H]([C@H](C(=O)O1)O)O)O</smiles> is a five-membered form of ribonolactone having D-configuration. It has a role as a metabolite. It is a ribonolactone and a butan-4-olide. It derives from a D-ribonic acid.
The molecule <smiles>CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine where the acyl group specified is acetyl. It facilitates movement of acetyl-CoA into the matrices of mammalian mitochondria during the oxidation of fatty acids. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an O-acetylcarnitine and a saturated fatty acyl-L-carnitine. It derives from a carnitine. It is an enantiomer of an O-acetyl-D-carnitine.
The molecule <smiles>[H][C@@]12CC[C@@]3(C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A rebaudioside that is steviol in which the hydroxy group is replaced by a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->3)]-beta-D-glucopyranosyl group. It has the role of sweetening agent. Its functional parent is beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp. It is a conjugate acid of rebaudioside B(1-).  It is also related to or classified as beta-D-glucoside . It is also related to or classified as rebaudioside, trisaccharide derivative.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3R,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=CC=N4</smiles> is (6R,7R,8R)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-4-[oxo(2-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(O)COC(=O)C(C)=C</smiles> is an enoate ester that is the 1-methacryloyl derivative of propane-1,2-diol. It has the role of polymerisation monomer. Its functional parent is propane-1,2-diol. Its functional parent is methacrylic acid. It is also related to or classified as enoate ester .
The molecule <smiles>CCCCC1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)OC</smiles> is an enamide obtained by the formal condensation of ferulic acid with 2-(4-butylphenyl)ethanamine. It is isolated from Cuscuta reflexa and displays strong inhibitory activity against alpha-glucosidase (EC 3.2.1.20). It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a plant metabolite. It is an enamide, a member of guaiacols and a secondary carboxamide. It derives from a ferulic acid.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is an adenosine 5'-phosphate in which the 5'-phosphate is a triphosphate group. It is involved in the transportation of chemical energy during metabolic pathways. It has the role of cofactor. It has the role of micronutrient. It has the role of nutraceutical. It has the role of fundamental metabolite. It is a conjugate acid of ATP(3-). It is also related to or classified as purine ribonucleoside 5'-triphosphate, adenosine 5'-phosphate.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion resulting from deprotonation of the phosphate OH groups of D-glucopyranose 6-phosphate; major species at pH 7.3. It has a role as a human metabolite. It derives from a D-glucopyranose. It is a conjugate base of a D-glucopyranose 6-phosphate.
The molecule <smiles>C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(\C=C4/N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3</smiles> is A precorrin carboxylic acid anion that is the heptaanionic form of precorrin-6A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of precorrin-6X(8-). It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O[C@@H]([C@H]1O)CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose that is beta-D-glucopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-glucopyranoside. It is also related to or classified as glucotriose.
The molecule <smiles>CC1=C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(C[C@H](CC4(C)C)O)C</smiles> is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries an alpha-configured hydroxy group at C-2. It has a role as a plant metabolite.
The molecule <smiles>O[C@H]1C=C(C=C[C@]1(O)C(O)=O)C(O)=O</smiles> is (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid. It is a conjugate acid of (3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate. It is also related to or classified as cyclohexadienedicarboxylic acid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)O)NC(=O)C)O)O)O</smiles> is an alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-D-GlcpNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre. Commonly known as Lewis x trisaccharide or Le(x). It has a role as an epitope.
The molecule <smiles>O[C@H]1CC[C@@H](C[C@H]1O)C(O)=O</smiles> is (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylic acid. Its functional parent is cyclohexanecarboxylic acid. It is a conjugate acid of (1S,3R,4S)-3,4-dihydroxycyclohexane-1-carboxylate. It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)CC5=CN=CN=C5)O</smiles> is 1-[2-[4-[(8S,9S,10S)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol. It is also related to or classified as benzenes, ring assembly, azetidines.
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/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogen at position 3 is substituted by a decaprenyl group. It is a monohydroxybenzoic acid and an olefinic compound. It is a conjugate acid of a 4-hydroxy-3-all-trans-decaprenylbenzoate.
The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@@H](O1)[C@@H](/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,8Z,14Z)-icosa-5,9,14-trienoic acid having additional (10R)-hydroxy- and (11S,12S)-epoxy groups. It derives from an all-cis-icosa-5,8,14-trienoic acid. It is a conjugate acid of a (10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoate.
The molecule <smiles>CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1</smiles> is the (S)-(-) (more active) enantiomer of timolol. A beta-adrenergic antagonist, both the hemihydrate and the maleate salt are used in the mangement of glaucoma, hypertension, angina pectoris and myocardial infarction, and for the prevention of migraine. It has the role of beta-adrenergic antagonist. It has the role of antihypertensive agent. It has the role of anti-arrhythmia drug. It has the role of antiglaucoma drug. It is also related to or classified as timolol .
The molecule <smiles>CC(O)C(=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 an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lactic acid. Its functional parent is rac-lactic acid. It is a conjugate acid of lactoyl-CoA(4-). It is also related to or classified as hydroxyacyl-CoA.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN(C)C(=O)NC1=CC=C(C=C1)Cl</smiles> is a member of the class of phhenylureas that is urea in which one of the nitrogens is substituted by a p-chlorophenyl group while the other is substituted by two methyl groups. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a member of monochlorobenzenes and a member of phenylureas.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)O)O)O)O)O</smiles> is a D-mannose 1-phosphate with an alpha-configuration at the anomeric position. It is a D-mannose 1-phosphate and an alpha-D-hexose 1-phosphate. It derives from an alpha-D-mannose. It is a conjugate acid of an alpha-D-mannose 1-phosphate(2-).
The molecule <smiles>C([C@H]([C@H](C(=O)COP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-]</smiles> is tetraanion of D-ribulose 1,5-bisphosphate arising from deprotonation of all four phosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-ribulose 1,5-bisphosphate.
The molecule <smiles>[2H]O[2H]</smiles> is dideuterium oxide. It has the role of NMR solvent. It has the role of NMR chemical shift reference compound. It is also related to or classified as water . It is also related to or classified as deuterated compound.
The molecule <smiles>C(O)([C@@H](N)CCCCNC(C(O)(C)C)=O)=O</smiles> is an N(6)-acyl-L-lysine that has 2-hydroxyisobutanoyl as the N(6)-acyl group. It is also related to or classified as N(6)-acyl-L-lysine .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> is 3-cyclohexyl-1-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. 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@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H](C=C(O4)C(=O)O)O)O)O)O</smiles> is a tetrasaccharide consisting of beta-D-Delta(4)-glucopyranuronic acid, beta-D-glucopyranosyl, alpha-L-rhamnopyranosyl and beta-D-glucopyranosyl residues, joined in sequence by (1->4), (1->4) and (1->3)-glycosidic bonds, respectively. It is a conjugate acid of a beta-D-Delta(4)-GlcpA-(1->4)-beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-beta-D-Glcp(1-).
The molecule <smiles>[Cl-].[Cl-].[NH3+]CC[NH2+]c1cccc2ccccc12</smiles> is an ethylenediamine dihydrochloride compound having an N-(1-naphthyl) substituent. It is also related to or classified as hydrochloride.
The molecule <smiles>COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5)OC</smiles> is an N-arylpiperazine that is piperazine in which the hydrogen attached to the nitrogen at position 1 is replaced by a (4-phenoxyphenyl)aminocarbonyl group, while the hydrogen attached to the nitrogen at position 4 is replaced by a 6,7-dimethoxyquinazolin-4-yl group. It is an inhibitor of tyrosine kinases FLT3, PDGFR and KIT. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a N-arylpiperazine, a N-carbamoylpiperazine, an aromatic ether, a member of phenylureas, a member of quinazolines and a tertiary amino compound.
The molecule <smiles>N#CC#N</smiles> is A dinitrile that is ethane substituted by two cyano groups. It is also related to or classified as pseudohalogen . It is also related to or classified as dinitrile .
The molecule <smiles>O1[C@]([C@H](NC(=O)C)[C@@H](O)C[C@@]1(C(O)=O)OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)([C@H](O)[C@H](O)CO)[H]</smiles> is an amino disaccharide composed of N-acetylneuraminic acid and 2-(acetylamino)-2-deoxy-D-galactopyranose residues joined by an (alpha-2->6) glycosidic bond. It is also related to or classified as acetamides, amino disaccharide, monocarboxylic acid, neuraminic acids.
The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Mg+2].[Mg+2].[Mg+2]</smiles> is a magnesium salt composed of magnesium and citrate ions in a 3:2 ratio. It has a role as a laxative. It contains a citrate(3-).
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@H]1O)CO</smiles> is A D-lyxofuranose which has alpha-configuration at the anomeric centre. It is also related to or classified as D-lyxofuranose .
The molecule <smiles>C(C[C@@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)CN)CN=C(N)N</smiles> is a polypeptide composed of dipeptide Gly-Arg units joined via peptide linkages. It derives from a glycine and a L-arginine.
The molecule <smiles>OC(=O)c1cc(O)c2ccccc2n1</smiles> is A quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by a hydroxy group at C-4. It has the role of nicotinic antagonist. It has the role of NMDA receptor antagonist. It has the role of neuroprotective agent. It has the role of G-protein-coupled receptor agonist. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is a conjugate acid of kynurenate. It is also related to or classified as quinolinemonocarboxylic acid, monohydroxyquinoline.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)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]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@H]1CC[C@@H](CC1=O)C(O)=O</smiles> is (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid. Its functional parent is cyclohexanecarboxylic acid. It is a conjugate acid of (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as 4-oxo monocarboxylic acid, 5-hydroxy monocarboxylic acid.
The molecule <smiles>COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)[O-])O</smiles> is a flavonoid oxoanion that is the conjugate base of hesperetin arising from selective deprtotonation of the 7-hydroxy group. It is a conjugate base of a hesperetin.
The molecule <smiles>[K+].[K+].[O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O</smiles> is A potassium salt that is the dipotassium salt of dichromic acid. It has the role of sensitiser. It has the role of allergen. It has the role of oxidising agent. It is also related to or classified as potassium salt.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5O[C@H]6[C@H]([C@@H]([C@H](OC6O)CO)O)O)CO)O)O)CO)O)O)CO)O)O)CO)O)O)O)O)O)O</smiles> is a linear hexasaccharide consisting of D-mannosyl residues connected by two beta- and three alpha-1,2-linkages, obtained from Candida albicans cell-wall D-mannan.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 11Z-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a cis-vaccenic acid and a hexadecanoic acid.
The molecule <smiles>ClC1=CC=2C(=NC(C=3SC=C(N3)C=4N(C(=C(SC)C(C4OC)=O)C(=O)NCCOC(=O)C)C)=CC2)C=C1</smiles> is Lodopyridone B.  It is also related to or classified as organochlorine compound . It is also related to or classified as quinolines.
The molecule <smiles>CCCCCCNC(O)=O</smiles> is an amino acid consisting of carbamic acid having an N-hexyl substituent. Its functional parent is carbamic acid. It is also related to or classified as amino acid.
The molecule <smiles>N[C@H](COP(O)(O)=O)C(O)=O</smiles> is the D-enantiomer of O-phosphoserine. It is a conjugate acid of O-phosphonatooxy-D-serine(2-). It is also related to or classified as O-phosphoserine .
The molecule <smiles>CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(O)(=O)=O</smiles> is 1,4-bis(2-ethylhexyl) sulfosuccinate. It is also related to or classified as organosulfonic acid . It is also related to or classified as diester .
The molecule <smiles>C[C@H](CC[C@@H](C(=C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)O)O)OC(=O)C)C)C</smiles> is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-en-28-oic acid substituted by an acetyloxy group at position 7 and hydroxy groups at positions 3 and 24. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of a cycloartane.
The molecule <smiles>O=C1N[C@@H](C(=O)N[C@H]1CC2=CC=C(O)C=C2)CC=3C4=C(C=CC=C4)NC3</smiles> is Trans-cyclo-(D-tryptophanyl-L-tyrosyl). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(CCCl)CO</smiles> is a primary alcohol that is butan-1-ol substituted by a chloro group at position 4. It has a role as a metabolite. It is a primary alcohol and an organochlorine compound. It derives from a butan-1-ol.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@@H](O3)CCN(C1=O)C)OC)C</smiles> is LSM-38832. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N[C@@H](CCCNC(N)=N)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N</smiles> is A purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-arginine. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as L-arginine ester . It is also related to or classified as purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate.
The molecule <smiles>C1C2(CN1C(=O)C3=CN=CC=C3)[C@@H]([C@H](N2CC4=CC=C(C=C4)Cl)CO)C5=CC=CC=C5</smiles> is [(2S,3R)-1-[(4-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(3-pyridinyl)methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)[O-])NP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O</smiles> is dianion of N-adenylylanthranilic acid arising from deprotonation of the carboxy and phosphoramidate OH groups; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and an organic phosphoramidate anion. It is a conjugate base of a N-adenylylanthranilic acid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 2,3-diacyl-sn-glycerol in which both acyl groups are specified as linoleoyl. It is a 2,3-diacyl-sn-glycerol and a dilinoleoylglycerol. It derives from a linoleic acid. It is an enantiomer of a 1,2-dilinoleoyl-sn-glycerol.