mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H]C(=O)CC1CC=C(C)C1(C)C</smiles> is an aldehyde that is acetaldehyde in which one of the methyl hydrogens is substituted by a 2,2,3-trimethylcyclopent-3-en-1-yl group. It is a constituent of the essential oil extracted from Angasomyrtus salina. It has the role of fragrance. It has the role of plant metabolite. Its functional parent is acetaldehyde.  It is also related to or classified as alpha-CH2-containing aldehyde . It is also related to or classified as monocyclic compound.
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> is (KDO)2-lipid IVA deprotonated at both phosphono groups and at the uronic acid carboxy groups. It is the major species at pH 7.3. It is also related to or classified as a (Kdo)2-lipid IVA(6-) . It is also related to or classified as lipid IVA oxoanion.
The molecule <smiles>[Te]</smiles> is tellurium atom.  It is also related to or classified as chalcogen . It is also related to or classified as metalloid atom.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(NCC1(C2=NC(C3=CC=CC=C3)=CS2)CCOCC1)C4=CC=CC(C5=NOC(C(F)(F)F)=N5)=C4</smiles> is tMP269 is a novel and selective class IIa histone deacetylase (HDAC) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])[C@H](O)[C@]3([H])O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@]43[H])[C@@]1(C)C[C@@H](O)[C@H](O)C2</smiles> is digitogenin. It has the role of plant metabolite. It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 2alpha-hydroxy steroid, 15beta-hydroxy steroid.
The molecule <smiles>C12=NC=C(N=C2C(=NC(=N1)N)N)C=O</smiles> is A member of the class of pteridines that is pteridine in which the hydrogens at positions 2 and 4 are replaced by amino groups, whilst that at position 6 is replaced by a carbaldehyde group. It is also related to or classified as pteridines, heteroarenecarbaldehyde, primary amino compound.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)C)[C@H](C)CO</smiles> is N-[(2S,3R)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>CN1C=NC=C1C2=C(C(=O)NC2=O)C3=CNC4=C3C=CC(=C4)Br</smiles> is a member of indoles, a member of maleimides and a member of pyrroles. It has a role as a metabolite.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@@H](O)CCC=2C=CC=CC2)C/C=C/CCCC(=O)NCC)O</smiles> is 5-trans-17-phenyl trinor Prostaglandin F2alpha ethyl amide. It is also related to or classified as prostanoid .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9R,10S)-16-[[(cyclohexylamino)-oxomethyl]amino]-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-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C2=C(O)C3=C(C[C@](O)(C)O[C@@H]3CCC)C=C2C(=O)C=C1[C@H]4OC(CO)[C@H]([C@H]4O)O</smiles> is Exfoliamycin. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>C(CNC(=O)CC(C)C)(=O)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of N-isovalerylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human urinary metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as N-acylglycinate .
The molecule <smiles>COC(=O)C1=CC=CC=C1S(=O)(=O)N</smiles> is a benzoate ester that is methyl benzoate substituted by a sulfamoyl group at position 2. It is a metabolite of the herbicide metsulfuron-methyl. It has a role as a marine xenobiotic metabolite. It is a benzoate ester, a sulfonamide and a methyl ester.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C(O)=C(C=C2)C(=O)/C=C/C3=CC(OC)=C(OC)C=C3)CO</smiles> is Okanin 3,4,3'-trimethyl ether 4'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>Cl.CNCC1=CC=C(C=C1)C1=CC2=CC(F)=CC(C(N)=O)=C2O1</smiles> is the hydrochloride salt of mefuparib. It is a potent poly(ADP-ribose) polymerase inhibitor which exhibits strong anticancer activity and also inhibits SARS-CoV-2 in cell culture. It has the role of anticoronaviral agent. It has the role of antineoplastic agent. It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as hydrochloride.
The molecule <smiles>COC1=CC=CC(=C1)[N+](=O)[O-]</smiles> is a member of the class of 3-nitroanisoles that is anisole in which one of the hydrogens meta to the methoxy group is replaced by a nitro group.
The molecule <smiles>CCNC(C)Cc1cccc(c1)C(F)(F)F</smiles> is A  secondary amino compound that is 1-phenyl-propan-2-amine in which one of the meta-hydrogens is substituted by trifluoromethyl, and one of the hydrogens attached to the nitrogen is substituted by an ethyl group. It binds to the serotonin reuptake pump, causing inhbition of serotonin uptake and release of serotonin. The resulting increased levels of serotonin lead to greater serotonin receptor activation which in turn lead to enhancement of serotoninergic transmission in the centres of feeding behavior located in the hypothalamus. This suppresses the appetite for carbohydrates. Fenfluramine was used as the hydrochloride for treatment of diabetes and obesity. It was withdrawn worldwide after reports of heart valve disease and pulmonary hypertension. It has the role of serotonergic agonist. It has the role of appetite depressant. It has the role of serotonin uptake inhibitor. It is also related to or classified as secondary amino compound, (trifluoromethyl)benzenes.
The molecule <smiles>[Pr]</smiles> is praseodymium atom. It is also related to or classified as lanthanoid atom . It is also related to or classified as f-block element atom.
The molecule <smiles>CN1CCN(CC1)CC(=O)N1c2ccccc2C(=O)Nc2cccnc12</smiles> is pirenzepine. It has the role of muscarinic antagonist. It has the role of anti-ulcer drug. It has the role of antispasmodic drug. It is also related to or classified as pyridobenzodiazepine.
The molecule <smiles>O=C(O[C@@H](CO)CC(=O)O)C1=C(O)C=C(O)C=C1C[C@H](OC(=O)C[C@H](OC(=O)C[C@@H](O)C)C)C</smiles> is Talapolyester A. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O=C(CCC/C=C\C/C=C\CC(/C=C/[C@@H]1[C@H](CCCCC)O1)O)[O-]</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as epoxy(hydroxy)icosatrienoate.
The molecule <smiles>C1=CC=C2C(=C1)C(=C[NH+]2)C[C@@H](C(=O)O)N</smiles> is a tryptophanyl radical cation. It derives from a L-tryptophan. It is a conjugate acid of a L-tryptophanyl radical. It is an enantiomer of a D-tryptophanyl radical cation.
The molecule <smiles>O=C([O-])[C@@]12CC[C@]3([C@@]4(CC[C@]5([C@]([C@H](CC[C@@]5([C@]4(CC=C3[C@@]1(CC(C)(C)CC2)[H])[H])C)O)(C)C([O-])=O)[H])C)C</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of gypsogenic acid; major species at pH 7.3. It is also related to or classified as isoprenoid . It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CC1=CSC2=NC=NC(=C12)NC3CCN(CC3)CC4=CC=CC=C4</smiles> is 5-methyl-N-[1-(phenylmethyl)-4-piperidinyl]-4-thieno[2,3-d]pyrimidinamine. It is also related to or classified as thienopyrimidine . It is also related to or classified as piperidines.
The molecule <smiles>CC(C)C(=O)NCC(O)=O</smiles> is an N-acylglycine in which the acyl group is specified as isobutryl. It has the role of human urinary metabolite. It is a conjugate acid of N-isobutyrylglycinate. It is also related to or classified as N-acylglycine .
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2NC=NCC3=O)CO)O</smiles> is a coformycin that is dehydrocoformycin with the hydroxy group at position 2 replaced with a hydrogen. It derives from a dehydrocoformycin.
The molecule <smiles>C[C@H](CC([O-])=O)[N+]#[C-]</smiles> is (3R)-3-isocyanylbutanoate. It is also related to or classified as (3R)-3-isocyanyl-fatty acid anion . It is also related to or classified as isocyanide .
The molecule <smiles>C1(C(=O)OCC)(CCN(CC1)C)C2=CC=CC=C2.Cl</smiles> is the hydrochloride salt of pethidine. An analgesic used for the treatment of postoperative and labour pain. It has the role of opioid analgesic. It has the role of antispasmodic drug. It has the role of mu-opioid receptor agonist. It has the role of kappa-opioid receptor agonist. It is also related to or classified as hydrochloride.
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)CC3=CC=CC=C3</smiles> is 1-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=C(N=C1)C2=N[C@@](C(=O)N2)(C)C(C)C)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazapic. It is a conjugate base of a (S)-imazapic. It is an enantiomer of a (R)-imazapic(1-).
The molecule <smiles>COC1=CC=C(CC=C)C=C1</smiles> is A phenylpropanoid that is chavicol in which the hydroxy group is replaced by a methoxy group. It has the role of insect attractant. It has the role of flavouring agent. It has the role of genotoxin. It has the role of carcinogenic agent. It has the role of plant metabolite. Its functional parent is chavicol. It is also related to or classified as alkenylbenzene, monomethoxybenzene, phenylpropanoid.
The molecule <smiles>N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is A 2-amino-2-deoxy-D-glucopyranose that is D-glucosamine having a beta-configuration at the anomeric position. It has the role of plant metabolite. Its functional parent is beta-D-glucose. It is also related to or classified as 2-amino-2-deoxy-D-glucopyranose .
The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C6[C@]2(CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)C6(C)C)[H])[H])C</smiles> is mogroside IIIX. It has the role of plant metabolite. Its functional parent is Mogroside II-E.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as mogroside.
The molecule <smiles>[H][C@@]12O[C@]3(CC[C@@H](C)CO3)[C@@H](C)[C@]1([H])[C@@]1(C)CC[C@@]3([H])[C@@]([H])(CC[C@@]4([H])C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]34C)[C@]1([H])[C@@H]2O</smiles> is A spirostanyl glycoside that is digitogenin in which the 3-hydroxy group is substituted by a beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-galactopyranosyl group. It is a steroidal saponin isolated from the foxglove plant, Digitalis purpurea. It is used extensively as a mild non-ionic detergent for extracting proteins from membranes for structure and function studies. It has the role of detergent. It has the role of plant metabolite. Its functional parent is digitogenin. It is also related to or classified as spirostanyl glycoside, pentasaccharide derivative.
The molecule <smiles>C=1(C=CC(=CC1C=O)OC)O</smiles> is A member of the class of benzaldehydes carrying hydroxy and methoxy substituents at positions 2 and 5 respectively. Its functional parent is salicylaldehyde.   It is also related to or classified as phenols . It is also related to or classified as benzaldehydes, monomethoxybenzene.
The molecule <smiles>COC1=C(C=C2C3=CC(=C(C(=C3OC2=C1)OC)OC)O)O</smiles> is a member of the class of dibenzofurans that is dibenzofuran substituted by methoxy groups at positions 3, 4 and 7 and hydroxy groups at positions 2 and 8. It has a role as a plant metabolite. It is a member of dibenzofurans, an aromatic ether and a polyphenol. It derives from a hydride of a dibenzofuran.
The molecule <smiles>CC(C)C(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(NC1=O)=NO</smiles> is A nucleoside analogue that is N(4)-hydroxycytidine in which the 5'-hydroxy group is replaced by a (2-methylpropanoyl)oxy group. It is the prodrug of the active antiviral ribonucleoside analog N(4)-hydroxycytidine (EIDD-1931), has activity against a number of RNA viruses including SARS-CoV-2, MERS-CoV, and seasonal and pandemic influenza viruses. It is currently in phase III trials for the treatment of patients with COVID-19. It has the role of anticoronaviral agent. It has the role of antiviral drug. It has the role of prodrug. Its functional parent is N(4)-hydroxycytidine. It is also related to or classified as ketoxime . It is also related to or classified as isopropyl ester . It is also related to or classified as nucleoside analogue.
The molecule <smiles>O[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A D-glucopyranose 6-phosphate in which the anomeric centre has beta-configuration. It has the role of epitope. It has the role of mouse metabolite. Its functional parent is beta-D-glucose. It is a conjugate acid of beta-D-glucose 6-phosphate(2-). It is also related to or classified as D-glucopyranose 6-phosphate .
The molecule <smiles>O=C(N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)[C@H]1N=C(C2=C(O)C=CC=C2)OC1)/C=C\CCCCCCCCCCC</smiles> is Nocardichelin B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1C[C@]2([C@]([C@]([C@H]1O)(C)C=O)(CC[C@@]3([C@@]2(CC=C4[C@]3(CC[C@@]5([C@]4(CC(CC5)(C)C)[H])C([O-])=O)C)[H])C)[H])C</smiles> is A monocarboxylic acid anion that is the conjugate base of gypsogenin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C(CNC(=O)C(C)C)(=O)[O-]</smiles> is A monocarboxylic acid anion that is the conjugate base of N-isobutyrylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human urinary metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as N-acylglycinate .
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCCCCC#C[C@H](C(=O)O)OS(=O)(=O)O</smiles> is a carboxyalkyl sulfate that is tetracos-17-en-3-ynoic acid substituted by a sulfooxy group at position 2 (the 2R,17Z stereoisomer). It is a conjugate acid of a callysponginol sulfate A(1-).
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is an alpha-D-Glcp-(1->4)-D-Galp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is alpha-D-glucose. Its functional parent is beta-D-galactose. It is also related to or classified as alpha-D-Glcp-(1->4)-D-Galp .
The molecule <smiles>C(C(=O)C(=O)O)O</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a hydroxy group. It is an intermediate involved in the glycine and serine metabolism. It has a role as a human metabolite and an Escherichia coli metabolite. It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid and a primary alpha-hydroxy ketone. It derives from a pyruvic acid. It is a conjugate acid of a 3-hydroxypyruvate.
The molecule <smiles>C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)O)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of desmethylnaproxen, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a drug metabolite, a human blood serum metabolite and a human urinary metabolite. It is a conjugate base of a desmethylnaproxen.
The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC([O-])=O)C([O-])=O</smiles> is the conjugate base of L-gamma-glutamyl-L-cysteinyl-beta-alanine having an anionic carboxy terminus and a zwitterionic gamma-glutamyl residue; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>OC[C@H]1O[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is the beta-anomer of D-glucose 1-phosphate. Its functional parent is beta-D-glucose. It is a conjugate acid of beta-D-glucose 1-phosphate(2-). It is also related to or classified as D-glucopyranose 1-phosphate .
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> is diginatin. Its functional parent is diginatigenin. It is also related to or classified as cardenolide glycoside.
The molecule <smiles>O(C[C@H]1O[C@@H]([N+]2=CC(=CC(=C2)C([S-])=O)C(=O)OP(OC[C@H]3O[C@@H](N4C=5N=CN=C(N)C5N=C4)[C@@H]([C@@H]3O)O)(=O)[O-])[C@@H]([C@@H]1O)O)P([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the sulfanylcarbonyl and phosphate OH groups of 1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridinium-3-carbonyl adenylate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/C[C@@H](C[C@@H](/C=C/C3=O)O)CO)\\C)C=C1C)CC(C)C</smiles> is a cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has a role as a metabolite, an antineoplastic agent and an antimicrobial agent. It is a cytochalasin, a macrocycle and an organic heterotricyclic compound.
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)CCC(=O)[O-])O</smiles> is pentaanion of 3-oxoadipyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 3-oxoadipyl-CoA.
The molecule <smiles>C1C[C@]2([C@]([C@]([C@H]1O)(C)CO)(CC[C@@]3([C@@]2(CC=C4[C@]3(CC[C@@]5([C@]4(CC(CC5)(C)C)[H])C([O-])=O)C)[H])C)[H])C</smiles> is A monocarboxylic acid anion that is the conjugate base of hederagenin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>Cn1cncc1CC(N)C(O)=O</smiles> is A methylhistidine in which the methyl group is located at N-3. It has the role of human metabolite. It is also related to or classified as methylhistidine, non-proteinogenic alpha-amino acid.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=S)[nH]c1=O</smiles> is A thiouridine in which the oxygen replaced by sulfur is that at C-4. It has the role of antimetabolite. It has the role of affinity label. It is also related to or classified as thiouridine, nucleoside analogue.
The molecule <smiles>CC(C)C(CCC(C)CC(=O)O)O</smiles> is a hydroxy fatty acid that consists of caprylic acid bearing two additional methyl substituents at positions 3 and 7 as well as a hydroxy substituent at position 6. It derives from an octanoic acid. It is a conjugate acid of a 6-hydroxy-3,7-dimethyloctanoate.
The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=CC=4OC(C=CC34)(C)C)C5=CC=C(OC)C=C5)C</smiles> is 6'',6''-Dimethylpyraono[2'',3'':7,8]kaempferol 4'-methyl ether 3-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCC[C@@H](C(=O)O)N[C@H](C)C(=O)O</smiles> is the (2S)-2-[(R)-1-carboxyethylamino] derivative of pentanoic acid. It derives from a valeric acid. It is a conjugate acid of a (2S)-2-[(R)-1-carboxyethylamino]pentanoate and a (2S)-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate.
The molecule <smiles>C12=C(N=CC=C1C(O)=O)C=CC=C2</smiles> is quinoline-4-carboxylic acid. It is a conjugate acid of quinoline-4-carboxylate. It is also related to or classified as quinolinemonocarboxylic acid.
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is d-Glucopyranose with beta configuration at the anomeric centre. It has the role of epitope. It has the role of mouse metabolite. It is also related to or classified as D-glucopyranose .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is a branched amino heptasaccharide comprised of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked an alpha-D-mannose residue. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C(CCC(CC(=O)O)=O)CCCC</smiles> is an oxo fatty acid that is the 3-oxo derivative of decanoic acid. Its functional parent is decanoic acid. It is a conjugate acid of 3-oxodecanoate. It is also related to or classified as 3-oxo fatty acid.
The molecule <smiles>OC(=O)c1cccc(n1)C(O)=O</smiles> is A pyridinedicarboxylic acid carrying two carboxy groups at positions 2 and 6. It has the role of bacterial metabolite. It is a conjugate acid of dipicolinate(1-). It is also related to or classified as pyridinedicarboxylic acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-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>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@H]1CN(C)C)[C@H](C)CO</smiles> is N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,5-dimethyl-3-pyrazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>[O-]C(=O)C([NH3+])CC=1N(C=NC1)C</smiles> is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-methylhistidine; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as alpha-amino-acid zwitterion .