mingxuzhang/ChEBI-Augmented huggingface dataset:
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]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O</smiles> is a ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside and beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antioxidant, a neuroprotective agent, an anti-inflammatory agent, an antineoplastic agent and a nephroprotective agent. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a ginsenoside, a tetracyclic triterpenoid, a disaccharide derivative and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
The molecule <smiles>BrC1=CC(C/C(=N\O)/C(=O)NCCC=2NC(=NC2)N)=CC(Br)=C1OC</smiles> is bromotyrosine derivative found in Aiolochroia crassa, Stryphnus fortis. It is also related to or classified as organic molecular entity.
The molecule <smiles>CN(C)S(=O)(=O)C1=CC=C(C=C1)OP(=S)(OC)OC</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an anthelminthic drug. It derives from a 4-hydroxy-N,N-dimethylbenzenesulfonamide.
The molecule <smiles>Cl[Gd](Cl)Cl</smiles> is gadolinium trichloride. It has the role of TRP channel blocker. It is also related to or classified as gadolinium coordination entity.
The molecule <smiles>CC(C)N(C[C@H]1[C@@H]([C@@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)CN(C)C</smiles> is 2-(dimethylamino)-N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1[C@@]2([C@@]3([C@]([C@]4([C@](CC3)([C@H](CC4)C(CO)=O)C)[H])(CCC2=CC(C1)=O)[H])[H])CO</smiles> is 19-hydroxy-11-deoxycorticosterone. It is also related to or classified as 19-hydroxydeoxycorticosterone .  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 20-oxo steroid, 21-hydroxy steroid.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1O)C2COC3=C(C2=O)C=CC(=C3)O)O)C</smiles> is a hydroxyisoflavanone that is 2,3-dihydroneobavaisoflavone with an additional hydroxy group at position 2'. Isolated from Erythrina lysistemon, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It derives from a neobavaisoflavone.
The molecule <smiles>Cl.O=NC=C1C=CN(C=C1)CN2C=CC(C=C2)=C[NH+]=O</smiles> is methoxime. It has the role of cholinesterase reactivator. It is also related to or classified as organic molecular entity.
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)NC4=CC=C(C=C4)F</smiles> is 1-[[(3R,9R,10R)-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]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@]2([C@@]3([C@]([C@]4([C@](CC3)([C@H](CC4)C(CO)=O)CO)[H])(CCC2=CC(C1)=O)[H])[H])C</smiles> is 18-hydroxydeoxycorticosterone.    It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 21-hydroxy steroid, 18-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>C1=CC(=CC(=C1)N)C(=O)O</smiles> is an aminobenzoic acid carrying an amino group at position 3. It derives from a benzoic acid. It is a conjugate acid of a 3-aminobenzoate.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9S,10S)-9-[[cyclohexylmethyl(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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1COCCN1CC(=O)N2CC3(C2)[C@@H]([C@@H](N3CC4=CC=C(C=C4)F)CO)C5=CC=CC=C5</smiles> is 1-[(2R,3R)-1-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(4-morpholinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>FC(F)(F)C1=C(C=NC=C1)C#N</smiles> is 4-(Trifluoromethyl)nicotinonitrile. It is also related to or classified as nitrile . It is also related to or classified as pyridines.
The molecule <smiles>C1=CC(=CC=C1N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)[O-])N)O)S(=O)(=O)CCOS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]</smiles> is a bis(azo) compound with two aryldiazenyl moieties placed at positions 2 and 7 of a multi-substituted naphthalene. It has a role as a dye. It is a bis(azo) compound, a sulfone and an organic sodium salt. It contains a remazole black-GR (4-).
The molecule <smiles>NCCCNC\C=C\CN</smiles> is an N-(3-aminopropyl)but-2-ene-1,4-diamine having a trans-double bond. It is also related to or classified as N-(3-aminopropyl)but-2-ene-1,4-diamine .
The molecule <smiles>ClC=1SC(C(OC(C)(C)C)=O)=CN1</smiles> is Tert-butyl 2-chloro-1,3-thiazole-5-carboxylate. It is also related to or classified as aromatic carboxylic acid, thiazoles.
The molecule <smiles>CC\\1=C(/C(=C/C2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)[O-])/N/C1=C\\C4=NC(=O)C(=C4C)C=C)CCC(=O)[O-]</smiles> is dicarboxylate anion of biliverdin; major species at pH 7.3. It has a role as a human metabolite. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a biliverdin.
The molecule <smiles>[Gd+4]</smiles> is gadolinium(4+).  It is also related to or classified as monoatomic tetracation . It is also related to or classified as gadolinium cation, elemental gadolinium.
The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=C[C@]4([C@@]3(O[C@@H]5O[C@H]([C@@H](O)CC5)C)C(=O)C[C@@](O)(C)C4)O)[C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@H]([C@@H](O)CC7)C)C</smiles> is OM-4842.  It is also related to or classified as glycoside . It is also related to or classified as anthraquinone.
The molecule <smiles>CC(C)=CCC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O</smiles> is 2-cis,6-cis-farnesyl diphosphate. It is a conjugate acid of 2-cis,6-cis-farnesyl diphosphate(3-). It is also related to or classified as farnesyl diphosphate .
The molecule <smiles>C[C@@]1(CC(=O)C2=C(C=C(C=C2O1)O)O)[C@H]3CCC(=O)O3</smiles> is an organic heterobicyclic compound that is 2,3-dihydro-4H-chromen-4-one substituted by hydroxy groups at positions 5 and 7, a methyl group at position 2 and a 5-oxotetrahydrofuran-2-yl group at position 2. Isolated from the endophytic fungus Microdiplodia species, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a chromanone, an organic heterobicyclic compound, a butan-4-olide and a member of resorcinols.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9S,10S)-16-(benzenesulfonamido)-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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S1C(=NC(=C1)C(O)=O)C=2SC=CC2</smiles> is 2-(2-Thienyl)-1,3-thiazole-4-carboxylic acid. It is also related to or classified as aromatic carboxylic acid, thiazoles.
The molecule <smiles>CC(C)CN</smiles> is an alkylamine having isobutyl as the alkyl group. It has been isolated from Sambucus nigra (Elderberry). It has a role as a plant metabolite. It is a conjugate base of a 2-methylpropanaminium.
The molecule <smiles>NCCCCNC(=O)CC[C@H](N)C(O)=O</smiles> is gamma-L-glutamylputrescine. It has the role of Escherichia coli metabolite. It is also related to or classified as L-glutamine derivative, gamma-glutamylputrescine, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>OC(=O)\C=C\C=C</smiles> is the (E)-isomer of penta-2,4-dienoic acid. It is also related to or classified as penta-2,4-dienoic acid .
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]4[C@H](O3)CO[C@](O4)(C)C(=O)O)O)NC(=O)C)O</smiles> is an amino trisaccharide consisting of beta-L-rhamnose at the reducing end having a 4,6-O-[(1S)-1-carboxyethylidene]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl group attached at the 4-position. It is an amino trisaccharide, a carbohydrate derivative and a cyclic ketal.
The molecule <smiles>[H][C@@]12CCC(=C)[C@H](CC\C(C)=C\C(O)=O)[C@@]1(C)CCC(O)C2(C)C</smiles> is 3-hydroxylabda-8(20),13-dien-15-oic acid. It has the role of metabolite. It is also related to or classified as diterpenoid .
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[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO</smiles> is a tetrasaccharide derivative consisting of a dideoxy-4-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl C7 cyclitol moiety [called valienol (or valienamine)] linked via nitrogen to isomaltotriose. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an EC 3.2.1.1 (alpha-amylase) inhibitor and a hypoglycemic agent. It is a conjugate base of an acarbose(1+).
The molecule <smiles>O=C1[C@]([C@@]2([C@@](CC1)(C=3C(CC2)=C(OC)C(=CC3O)C(C)C)C)[H])(CO)C</smiles> is A tricyclic diterpenoid having formula C21H30O4, originally isolated from Tripterygium wilfordii. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as phenols . It is also related to or classified as aromatic ether, cyclic ketone, tricyclic diterpenoid.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC(O)CC=C1</smiles> is an acyl-CoA(4-) that is the tetraanion of 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)COC)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. 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[C@H]([C@@H](O1)OCCCCC(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#9. The conjugate base of oscr#9 and the major species at pH 7.3. It is a conjugate base of an oscr#9.
The molecule <smiles>CC(=O)O[C@@H]1[C@H](OC([C@@H]1O)O)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 3''-O-acetyl-ADP-D-ribose; major species at pH 7.3. It derives from an ADP-D-ribose(2-).
The molecule <smiles>[H][C@@]1(OC[C@@H](O)[C@H]1c1ccc(O)cc1)[C@H](O)c1ccc(O)c(OC)c1</smiles> is Metasequirin F. It has the role of metabolite. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCCCC(=O)/C=C/C=C\\CCCCCCCC(=O)O</smiles> is an oxooctadecadienoic acid that consists of 9Z,11E-octadecadienoic acid bearing an additional 13-keto substituent. In addtion it has been found as a natural product found in Carthamus oxyacantha. It has a role as a metabolite and a mouse metabolite. It derives from a 13-HODE. It is a conjugate acid of a 13-oxo-9Z,11E-ODE(1-).
The molecule <smiles>CC1=CC[C@@H]2C(=C(C)C)CC[C@]2(CC1)C</smiles> is a carbobicylic compound that is (8aS)-1,2,3,3a,4,5,8,8a-octahydroazulene substituted by a propan-2-ylidene, methyl and methyl groups at positions 1, 3aR and 6, respectively. It has a role as an Aspergillus metabolite. It is a sesquiterpene, a carbocyclic compound and a polycyclic olefin.
The molecule <smiles>Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl</smiles> is an aromatic ether that is phenol which is substituted at C-5 by a chloro group and at C-2 by a 2,4-dichlorophenoxy group. It is widely used as a preservative and antimicrobial agent in personal care products such as soaps, skin creams, toothpaste and deodorants as well as in household items such as plastic chopping boards, sports equipment and shoes. It has the role of EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor. It has the role of fungicide. It has the role of antibacterial agent. It has the role of xenobiotic. It has the role of antimalarial. It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It has the role of persistent organic pollutant. It has the role of drug allergen. It is also related to or classified as dichlorobenzene . It is also related to or classified as phenols . It is also related to or classified as aromatic ether, monochlorobenzenes.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(5R,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COP(=O)(N)SC</smiles> is an organic thiophosphate resulting from the N-deacylation of the proinsecticide acephate. It has a role as an acaricide, an agrochemical and an avicide. It is an organic thiophosphate, a phosphoramide and an organothiophosphate insecticide.
The molecule <smiles>CCC1CN(C(=O)C(=O)N1)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@@H]([C@@H]3N[C@H](C(S3)(C)C)C(=O)O)C(=O)NCCCC[C@@H](C(=O)O)N</smiles> is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of piperacillin by the epsilon-amino group of the L-lysine molecule. It contains a piperacilloyl group. It derives from a piperacillin.
The molecule <smiles>[H][C@@]1(OC[C@@H](O)[C@H]1c1ccc(O)c(OC)c1)[C@H](O)c1ccc(O)c(OC)c1</smiles> is Metasequirin E. It has the role of metabolite. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>BrC(Br)=CCCCCCCCCC#CC#CCCCC(=O)O</smiles> is 18,18-dibromo-17-octadecene-5,7-diynoic acid methyl ester. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>O1[C@H]([C@@H](O)[C@H](O)[C@H]1O)CO</smiles> is an L-xylofuranose that has beta configuration at the anomeric centre. It is also related to or classified as L-xylofuranose .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is 1-(2-fluorophenyl)-3-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. 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](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O</smiles> is a synthetic galactosylfructose disaccharide used in the treatment of constipation and hepatic encephalopathy. It has a role as a laxative and a gastrointestinal drug.
The molecule <smiles>CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-]</smiles> is an organic chloride salt having N-[9-(2-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium as the counterion. An amphoteric dye commonly used as a fluorochrome. It has a role as a fluorochrome, a fluorescent probe and a histological dye. It is an organic chloride salt and a xanthene dye. It contains a rhodamine B(1+).
The molecule <smiles>C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5.C(C(=O)O)C(CC(=O)O)(C(=O)O)O</smiles> is a citrate salt of tandospirone, comprising equimolar amounts of citric acid and tandospirone. It is an anxiolytic drug used in the treatment of anxiety disorders. It has a role as an anxiolytic drug and an antidepressant. It contains a tandospirone(1+).
The molecule <smiles>COc1cc(\C=C\[C@H]([C@H](O)CO)c2ccc(O)c(OC)c2)ccc1O</smiles> is Metasequirin D. It has the role of metabolite. It is also related to or classified as phenylpropanoid.
The molecule <smiles>CC(=O)Nc1c(NC=O)[nH]c(=O)n(C)c1=O</smiles> is 5-acetamido-6-formamido-3-methyluracil. It has the role of mouse metabolite. Its functional parent is uracil. It is also related to or classified as formamidopyrimidine.
The molecule <smiles>O1[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A beta-D-Glcp-(1->6)-D-Galp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is beta-D-glucose. Its functional parent is alpha-D-galactose. It is also related to or classified as beta-D-Glcp-(1->6)-D-Galp .
The molecule <smiles>[O-][Mo](=O)(=O)[O-]</smiles> is a divalent inorganic anion obtained by removal of both protons from molybdic acid It has a role as an Escherichia coli metabolite. It is a divalent inorganic anion and a molybdenum oxoanion. It is a conjugate base of a hydrogenmolybdate.
The molecule <smiles>C/C(=C\\C(=O)O)/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is the S-(trans-3-methylglutaconyl) derivative of coenzyme A. It has a role as a mouse metabolite. It derives from a coenzyme A and an (E)-3-methylglutaconic acid. It is a conjugate acid of a trans-3-methylglutaconyl-CoA(5-).
The molecule <smiles>CC(C)[C@@H]1C=CC(=C)[C@]11CCC(=CC1)C(O)=O</smiles> is (-)-rel-acora-2,4(14),8-trien-15-oic acid. It has the role of metabolite. It is also related to or classified as enol ether . It is also related to or classified as enone .
The molecule <smiles>C[C@H]1[C@@H]([C@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)O)O</smiles> is a dTDP-sugar having beta-L-mycarose as the sugar component. It has a role as a metabolite. It is a conjugate acid of a dTDP-beta-L-mycarose(2-).
The molecule <smiles>CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3</smiles> is a member of the class of thiazolidenediones that is 1,3-thiazolidine-2,4-dione substituted by a benzyl group at position 5 which in turn is substituted by a 2-(5-ethylpyridin-2-yl)ethoxy group at position 4 of the phenyl ring. It exhibits hypoglycemic activity. It has a role as an insulin-sensitizing drug, an EC 2.7.1.33 (pantothenate kinase) inhibitor and a xenobiotic. It is a member of thiazolidinediones, an aromatic ether and a member of pyridines.
The molecule <smiles>[H][C@]12C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\C=C\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@](O)(C[C@H](O)[C@H]1C(=O)OC)O2</smiles> is the methyl ester of amphotericin B. It has the role of metabolite. It has the role of antiinfective agent. It has the role of antifungal agent. Its functional parent is amphotericin B. It is also related to or classified as macrolide . It is also related to or classified as methyl ester . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=NC=C4</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC\\1=C(/C(=C/C2=C(C(=C(N2)C(=O)C3=C(C(=C(N3)C=O)C=C)C)C)CCC(=O)O)/N/C1=C\\C4=NC(=O)C(=C4C=C)C)CCC(=O)O</smiles> is a linear tetrapyrrole obtained by the enzymic degradation of heme by Mycobacterium tuberculosis enzyme MhuD. It is an arenecarbaldehyde, an aromatic ketone, a dicarboxylic acid and a linear tetrapyrrole. It is a conjugate acid of a mycobilin b(2-).
The molecule <smiles>[H][C@@]12CCC3=C(C[C@H](O)[C@@](C)(C3)C=C)[C@@]1(C)CCC[C@@]2(C)C(O)=O</smiles> is 12alpha-hydroxy-8,15-isopimaradien-18-oic acid. It has the role of metabolite. It is also related to or classified as diterpenoid .
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(C4=CC=C(C=C4)O)O)O</smiles> is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-(4-hydroxyphenyl)propionic acid. It is a conjugate acid of a 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA(4-).
The molecule <smiles>CC(=O)Nc1ccc(OS(O)(=O)=O)cc1</smiles> is an aryl sulfate that is paracetamol in which the hydroxy group has been replaced by a sulfooxy group. It has the role of drug metabolite. Its functional parent is paracetamol. It is also related to or classified as acetamides, aryl sulfate.
The molecule <smiles>CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O</smiles> is an organic disulfide that consists of two molecules of pantothenic acid linked by amide bonds to a cysteamine disulfide bridging group. It has a role as a nutraceutical and a coenzyme. It derives from a pantothenic acid.
The molecule <smiles>[H][C@@]12CCC(=C)[C@H](CC\C(C)=C\C(O)=O)[C@@]1(C)CC[C@@H](C)[C@@]2(C)O</smiles> is Metasequoic acid C, (rel)-. It has the role of metabolite. It is also related to or classified as carbocyclic fatty acid.
The molecule <smiles>CC[C@H]1CCC[C@H](CC[C@@H]([C@H](C(=O)NCCC1)C)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)NC)O)C</smiles> is a lactam that is 4-hydroxyazacyclotetradecan-2-one substituted by an ethyl group at position 11, methyl group at positions 3 and 7 and a 3,6-dideoxy-3-(methylamino)-alpha-L-talopyranosyl moiety at position 4 via a glycosyl linkage (the 3R,4S,7R,11S stereoisomer). It is isolated from the fermentation broth of Nonomuraea turkmeniaca MA7364 and exhibits anthelminthic activity. It has a role as a metabolite and an anthelminthic drug. It is an aminoglycoside, a lactam and a macrocycle. It derives from a fluvirucin A1.
The molecule <smiles>[O-]C(=O)\C=C\C=C/C([O-])=O</smiles> is A muconate that is the dianion obtained by the deprotonation of both the carboxy groups of cis,trans-muconic acid. It has the role of human xenobiotic metabolite. It is also related to or classified as muconate . It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C1=C[C@@H]([C@@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> is 4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>[H]\C(C)=C(/C)C(O)=O</smiles> is the (Z)-isomer of 2-methylbut-2-enoic acid. It is found in plant species of the family Apiaceae. It has the role of plant metabolite. Its functional parent is isocrotonic acid. It is also related to or classified as 2-methylbut-2-enoic acid .
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@@H](C(C)(C)O)[C@@]4(CCC(O)=O)C[C@@]34CC[C@]12C)[C@H](C)CCC(CC)C(C)=C</smiles> is Metaseglyptorin A. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>C([C@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O</smiles> is the (1R,2R)-stereoisomer of isocitric acid. It is a conjugate acid of a L-erythro-isocitrate(3-). It is an enantiomer of a D-erythro-isocitric acid.