mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O</smiles> is a tetrahydroxyflavanone having hydroxy groupa at the 3-, 4'-, 5- and 7-positions. It has a role as a metabolite. It is a tetrahydroxyflavanone, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a kaempferol. It is a conjugate acid of a (+)-dihydrokaempferol 7-oxoanion.
The molecule <smiles>CC[C@H]1[C@H]([C@@H](C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@H]2C[C@H]([C@@H]([C@H](O2)/C=C/C)C)O[C@H]3C[C@H]([C@@H]([C@H](O3)C)OC(=O)N)O)O)OC)/C)C)O</smiles> is a macrolide antibiotic that is a semisynthetic analogue of concanamycin A, possessing an 18-membered lactone ring and a 6-membered oxane ring in which the hydroxy group at position 23 is glycosylated by a 4-O-carbamoyl-2,6-dideoxy-beta-D-arabino-hexopyranosyl residue. It is a macrolide antibiotic, a monosaccharide derivative, a carbamate ester, an enol ether, a tetrol and a semisynthetic derivative.
The molecule <smiles>[O-]C1=C(C(=O)C2=C(C)C=C(O)C=C2OC)C(=C(C(=C1)OC)Cl)[O-]</smiles> is conjugate base of griseophenone B; major microspecies at pH 7.3. It is also related to or classified as benzophenones.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,12R)-12-hydroxytridec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,12R)-12-hydroxytridec-2-enoic acid. It is a conjugate acid of an ascr#21(1-).
The molecule <smiles>CCCC(C(O)=O)c1cc(Oc2ccccc2)cc(c1)-c1ccc(cc1)C(F)(F)F</smiles> is 2-[5-phenoxy-4'-(trifluoromethyl)biphenyl-3-yl]pentanoic acid. It has the role of gamma-secretase modulator. It is also related to or classified as biphenylyl carboxylic acid, (trifluoromethyl)benzenes.
The molecule <smiles>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C</smiles> is the 3-O-sulfo derivative of glycolithocholic acid. It is a steroid sulfate and a bile acid glycine conjugate. It derives from a glycolithocholic acid. It is a conjugate acid of a sulfoglycolithocholate(2-) and a sulfoglycolithocholate anion.
The molecule <smiles>CC(C)CCCCCCCCCCCC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O</smiles> is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by an 13-methyltetradecanoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=C3)O[C@@H]1CN(C)C(=O)NC4CCCCC4)[C@@H](C)CO</smiles> is N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines, ureas.
The molecule <smiles>C[C@]12CCC(=O)C([C@@]1(CC[C@@]3([C@@H]2CC4=C(O3)C=C(OC4=O)C5=CC=C(C=C5)OC)C)O)(C)C</smiles> is an organic heterotetracyclic compound that is 4,4,6a,12b-tetramethyl-1,4a,5,6,6a,12,12a,12b-octahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,11(4H)-dione substituted at position 4a by a hydroxy and and at position 9 by 4-methoxyphenyl group (the 4aS,6aR,12aR,12bR stereoisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as an antimicrobial agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is an organic heterotetracyclic compound, a tertiary alcohol, a cyclic ketone, an aromatic ether and a delta-lactone.
The molecule <smiles>COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)CCCO</smiles> is a member of 1-benzofurans, a member of guaiacols, a guaiacyl lignin and a primary alcohol. It is an enantiomer of a (2S,3R)-dihydrodehydrodiconiferyl alcohol.
The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@H]([C@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2S,3S)-2-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OC(=O)[C@@H](N)CCC(NC(=O)N)([2H])[2H]</smiles> is L-citrulline-d2. It is also related to or classified as L-citrulline . It is also related to or classified as deuterated compound.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@H]4[C@@H]3CCC(=O)C4</smiles> is a C18 steroid with 5beta-configuration formed from nandrolone by reduction across the C4-C5 double bond. It has a role as a human metabolite. It is a 17beta-hydroxy steroid and a 3-oxo-5beta-steroid. It derives from a hydride of a 5beta-estrane.
The molecule <smiles>OC1=C(C(=O)C2=C(C)C=C(O)C=C2OC)C(=CC(=C1)OC)[O-]</smiles> is conjugate base of griseophenone C; major microspecies at pH 7.3. It is also related to or classified as benzophenones.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is an amino tetrasaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via a beta-linkage and alpha-fucosyl-(1->2)-galactosyl residues attached at the 3-position, also via a beta-linkage. It has a role as an epitope and an antigen. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@@H]1[C@H](CC[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)[NH2+]C</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-glucose; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a dTDP-4-(methylamino)-2,3,4,6-tetradeoxy-alpha-D-glucose.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([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)O)[NH+](C)C)O</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-alpha-D-mycaminose, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of a dTDP-alpha-D-mycaminose.
The molecule <smiles>C(CC(=O)[O-])[C@@]([H])(C(=O)[O-])O.[Na+].[Na+]</smiles> is L-alpha-hydroxyglutaric acid disodium salt. It has the role of animal metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>OC(=O)c1cc(O)cc(O)c1</smiles> is A dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 5. It has the role of metabolite. Its functional parent is benzoic acid. It is also related to or classified as dihydroxybenzoic acid, resorcinols.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of L-aspartic acid. It derives from a L-isoleucine and a L-aspartic acid.
The molecule <smiles>CCSC(=O)NCCCN(C)C</smiles> is a monothiocarbamic ester that is ethanethiol in which the hydrogen attached to the sulfur is replaced by a [3-(dimethylamino)propyl]carbamoyl group. Formerly used (generally as the hydrochloride salt) as an agricultural fungicide, it is not approved for use within the European Union. It has a role as an antifungal agrochemical. It is a monothiocarbamic ester and a tertiary amino compound.
The molecule <smiles>C1=CC=C2C(C(C=CC2=C1)O)O</smiles> is a member of the class of naphthalenediols that is 1,2-dihydronaphthalene substituted by hydroxy groups at positions 1 and 2 respectively. It has a role as a bacterial xenobiotic metabolite and a mouse metabolite. It is a member of dihydronaphthalenes and a member of naphthalenediols. It derives from a naphthalene-1,2-diol. It derives from a hydride of a 1,2-dihydronaphthalene.
The molecule <smiles>CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC=C(C=C5)N)S(=O)(=O)[O-].[Na+]</smiles> is an organic sodium salt having 2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonate as the counterion. It has a role as a histological dye and a fluorochrome. It is an organic sodium salt and an organosulfonate salt. It contains a 2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonate.
The molecule <smiles>CCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesterol ester obtained by the formal condensation of cholesterol with pentadecanoic acid. It has a role as a mouse metabolite. It derives from a pentadecanoic acid.
The molecule <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5</smiles> is (6S,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
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(=O)NC4CCCCC4)[C@H](C)CO</smiles> is N-[(2S,3S)-2-[[[(cyclohexylamino)-oxomethyl]-methylamino]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>CC(C)O</smiles> is a secondary alcohol that is propane in which one of the hydrogens attached to the central carbon is substituted by a hydroxy group. It has a role as a protic solvent.
The molecule <smiles>C1=CC(=CC(=C1)O)CC(=O)[O-]</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxyphenylacetic acid; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 3-hydroxyphenylacetic acid.
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an organophosphate oxoanion that is the conjugate base of dolichyl beta-D-mannosyl phosphate, arising from deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a dolichyl beta-D-mannosyl phosphate.
The molecule <smiles>CC(CO)(C(=O)O)O</smiles> is a dihydroxy monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 2,3-dihydroxy-2-methylpropanoate.
The molecule <smiles>C12(C(C(C(C(N1C(C(C(C2(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)F</smiles> is an organofluorine compound that is 4-methylquinolizidine in which all of the hydrogens are replaced by fluorines. It has a role as a blood substitute. It derives from a 4-methylquinolizidine.
The molecule <smiles>O=C1C=CN2C(=O)C=3N=CNC3N=C2N1</smiles> is A pyrimidopurinone adduct bearing oxo substituents at positions 6 and 10. Its functional parent is guanine. It is also related to or classified as oxopurine.
The molecule <smiles>CCN1C=C(C(=O)C2=C1C=C(C(=C2N)F)NC3CCCCC3)C(=O)O</smiles> is a quinolone that is 4-quinolone substituted at positions 1, 3, 5, 6 and 7 by ethyl, carboxy, amino, fluorine, and cyclohexylamino groups, respectively. It can directly bind to and block the transcription activity of the active forkhead box protein O1 (Foxo1), but not the Ser256-phosphorylated form. It induces cell death and growth arrest in Burkitt lymphoma cell lines at low concentrations. It has a role as a hypoglycemic agent, an anti-obesity agent, an autophagy inhibitor, an antineoplastic agent, an apoptosis inducer and a forkhead box protein O1 inhibitor. It is a quinolinemonocarboxylic acid, a quinolone, an organofluorine compound, a primary amino compound, a secondary amino compound and a tertiary amino compound.
The molecule <smiles>CCCCC[C@@H](O)C=C</smiles> is an oct-1-en-3-ol that has R-configuration. It has the role of insect attractant. It has the role of flavouring agent. It is also related to or classified as oct-1-en-3-ol .
The molecule <smiles>CC(C)[C@@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2</smiles> is (4R,7R)-4-[(4-methoxyphenyl)methyl]-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>B(CCSC[C@@H](C(=O)O)N)(O)O</smiles> is l-cysteine substituted at sulfur by a 2-boronoethyl group. It is an organoboron compound, a L-cysteine thioether and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of histidine. It has a role as a mammalian metabolite. It is a conjugate acid of a gamma-Glu-His(1-).
The molecule <smiles>CN1C(=NN(C1=O)/C(=N\\S(=O)(=O)C2=CC=CC=C2OC(F)(F)F)/[O-])OC</smiles> is an organic nitrogen anion resulting from the deprotonation of the sulfonamide nitrogen of flucarbazone. It is a conjugate base of a flucarbazone.
The molecule <smiles>C1=CC(=C(C=C1S(=O)(=O)O)O)O</smiles> is a benzene ring substituted with a sulphonic acid group at position C-1, and hydroxy groups at C-3 and C-4. It has a role as a metabolite. It is a conjugate acid of a 3,4-dihydroxybenzenesulfonate.
The molecule <smiles>CN[C@@H](CSP([O-])([O-])=O)C(C)=O</smiles> is an alpha-amino-acid residue anion derived from S-phospho-L-cysteine(2-). It is also related to or classified as alpha-amino-acid residue anion.
The molecule <smiles>C1=CC=C(C=C1)C2=CC(CCC\N=C(\NC3=CC=C(C=C3)C(F)(F)F)/O)=NN2C4=CC=C(C=C4)S(N)(=O)=O</smiles> is PTUBP. It has the role of EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-]</smiles> is tetracarboxylate anion of tetrahydropteroyltri-L-glutamic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a tetrahydropteroyltri-L-glutamic 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]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O</smiles> is an amino tetrasaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the middle galactosyl residue of an alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside compound having 5-trifluoromethyluracil as the nucleobase. An antiviral drug used mainly in the treatment of primary keratoconjunctivitis and recurrent epithelial keratitis. It has a role as an antiviral drug, an antimetabolite, an EC 2.1.1.45 (thymidylate synthase) inhibitor and an antineoplastic agent. It is a nucleoside analogue, an organofluorine compound and a pyrimidine 2'-deoxyribonucleoside.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CNC)[C@@H](C)CO</smiles> is N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCC/C=C(\\C)/C(=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 a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (E)-2-methylpentadec-2-enoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of an (E)-2-methylpentadec-2-enoyl-CoA.
The molecule <smiles>C=1C=CC(=C2C(=CNC12)CC[NH+](C)C)O</smiles> is conjugate acid of psilocin; major microspecies at pH 7.3. It is a conjugate acid of psilocin. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCCCC2=CC=CC=C2)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-(5-phenylpentyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
The molecule <smiles>CCCCC[C@H](O)C=C</smiles> is an oct-1-en-3-ol that has S-configuration. It is also related to or classified as oct-1-en-3-ol .
The molecule <smiles>CC(=O)N(C[C@H]1[C@@H]([C@@H](N1)CO)C2=CC=C(C=C2)C3=CCCC3)CC4CCC4</smiles> is N-(cyclobutylmethyl)-N-[[(2R,3S,4R)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]acetamide. 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)OCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)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)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#22-CoA; major species at pH 7.3. It is a conjugate base of an oscr#22-CoA.
The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](/C(=C/C3=N/C(=C(\\C4=N[C@H]([C@@H]([C@@]4(C)CCC(=O)O)CC(=O)O)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)N)C)/C)/[C@H](C3(C)C)CCC(=O)O)/N2)CCC(=O)O)(C)CC(=O)N</smiles> is a precorrin. It derives from a hydrogenobyrinic acid. It is a conjugate acid of a hydrogenobyrinic acid a,c-diamide(4-) and a hydrogenobyrinic acid a,c-diamide(2-).
The molecule <smiles>COC1=C(C=C(C=C1)C=O)CSC2=C(C=CC=N2)C(=O)O</smiles> is 2-[(5-formyl-2-methoxyphenyl)methylthio]-3-pyridinecarboxylic acid. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCCCCCCCCC(C)C</smiles> is a triacylglycerol 50:1 in which the acyl groups at positions 1, 2 and 3 are specified as oleoyl, isoheptadecanoyl and pentadecanoyl respectively. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 50:1.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)N)N)O</smiles> is an amino acid amide that is L-tyrosine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-tyrosine derivative.
The molecule <smiles>CCC[C@@H](C)N[C@H](N)c1ccc(cc1)-c1ccc(o1)-c1ccc(cc1)[C@@H](N)N[C@H](C)CCC</smiles> is A substituted diphenylfuran in which two amino[(1-methylbutyl)amino]methyl substituents are located at the two para-positions on the phenyl rings. It is also related to or classified as aminal . It is also related to or classified as substituted diphenylfuran.
The molecule <smiles>CCC[C@H](N[C@H](C)C(O)=O)C(O)=O</smiles> is the (2S)-2-[(R)-1-carboxyethylamino] derivative of pentanoic acid. Its functional parent is valeric acid. It is a conjugate acid of (2S)-2-[(R)-1-carboxyethylamino]pentanoate. It is a conjugate acid of (2S)-2-{[(1R)-1-carboxylatoethyl]azaniumyl}pentanoate. It is also related to or classified as amino dicarboxylic acid.
The molecule <smiles>C1=CC(=C(C=C1N)O)C(=O)O</smiles> is an aminobenzoic acid that is salicylic acid substituted by an amino group at position 4. It has a role as an antitubercular agent. It is an aminobenzoic acid and a member of phenols. It derives from a salicylic acid. It is a conjugate acid of a 4-aminosalicylate(1-).
The molecule <smiles>CCCCCCCCCC/C=C\\CCCCCCCCCC(=O)[O-]</smiles> is a straight-chain, monounsaturated fatty acid anion that is the conjugate base of cetoleic acid. It is a long-chain fatty acid anion, an unsaturated fatty acid anion, a straight-chain fatty acid anion and a docosenoate. It is a conjugate base of a cetoleic acid.
The molecule <smiles>C=1C=CC(=C2C(=CNC12)CC[N+](C)(C)C)OP([O-])(=O)[O-]</smiles> is an organophosphate oxoanion resulting from the deprotonation of the phosphate group of aeruginascin; major microspecies at pH 7.3. It is also related to or classified as quaternary ammonium ion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(C(C(CCCCCCCCO)O)O)CCCCCCC(=O)O</smiles> is an omega-hydroxy fatty acid that is 18-hydroxyoctadecanoic acid carrying two additional hydroxy substituents at positions 9 and 10. It has the role of plant metabolite. It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as hydroxyoctadecanoic acid, triol.
The molecule <smiles>CCOC(=O)N</smiles> is a carbamate ester obtained by the formal condensation of ethanol with carbamic acid. It has been found in alcoholic beverages. It has a role as a fungal metabolite and a mutagen.
The molecule <smiles>[O-]S([O-])(=O)=O.[Ba+2]</smiles> is A metal sulfate with formula BaO4S. Virtually insoluble in water at room temperature, it is mostly used as a component in oil well drilling fluid it occurs naturally as the mineral barite. It has the role of radioopaque medium. It is also related to or classified as inorganic barium salt, metal sulfate, barium salt.
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)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is 1-[(3S,9R,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]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>C1=CC(=C(C=C1N)C(=O)O)O</smiles> is a monohydroxybenzoic acid that is salicylic acid substituted by an amino group at the 5-position. It has a role as a non-steroidal anti-inflammatory drug. It is an aromatic amine, an amino acid, a member of phenols, a monocarboxylic acid and a monohydroxybenzoic acid. It derives from a salicylic acid. It is a conjugate acid of a mesalaminate(1-).
The molecule <smiles>C1CCC(CC1)C2=CC3=C(C=C2)N4CCN[C@@H]5C4=C3CCC5.Cl</smiles> is a hydrochloride obtained by combining equimolar amounts of (S)-tetrindole and hydrochloric acid. It contains a (S)-tetrindole(1+). It is an enantiomer of a (R)-tetrindole hydrochloride.
The molecule <smiles>C/C(=C\\CO)/CC/C=C(\\C)/CO</smiles> is a monoterpenoid that is geraniol bearing a hydroxy substituent at position 8. It is a monoterpenoid, a member of prenols and a diol.
The molecule <smiles>C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4CC4)[C@H](C)CO</smiles> is N-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.