mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)NC(=O)N1C[C@@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)OC</smiles> is (6S,7R,8S)-8-(hydroxymethyl)-7-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2-oxo-N-propan-2-yl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OC(C(O)=O)C(O)=O</smiles> is A dicarboxylic acid that is malonic acid substituted by a hydroxy group at position 2. It has the role of plant metabolite. Its functional parent is malonic acid. It is a conjugate acid of hydroxymalonate(1-). It is also related to or classified as dicarboxylic fatty acid, 2-hydroxydicarboxylic acid.
The molecule <smiles>C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)CO</smiles> is a dipyridodiazepine that is nevirapine in which one of the hydrogens of the methyl group has been substituted by a hydroxy group. It is a metabolite of the anti-HIV drug, nevirapine. It has a role as a drug metabolite. It is a member of cyclopropanes, a dipyridodiazepine and an aromatic primary alcohol. It derives from a nevirapine.
The molecule <smiles>C=1C=C(C=CC1C(C2=CC=C(C=C2)F)C(Cl)(Cl)Cl)F</smiles> is A chlorophenylethane that is 1,1,1-trichloro-2,2-diphenylethane substituted by fluoro substituents at positions 4 of the phenyl substituents. It has the role of insecticide. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(C)(C)OC(=O)C1=CC=CC=C1</smiles> is a benzoate ester obtained by the formal condensation of benzoic acid with tert-butanol. It is a benzoate ester and a tert-butyl ester. It derives from a benzoic acid.
The molecule <smiles>C1=NC2=C(N1[C@@H](CO)OC(CO)CO)N=C(NC2=O)N</smiles> is a triol obtained by sequential periodate-oxidation and borohydride-reduction of guanosine. It is a member of 2-aminopurines, an oxopurine and a triol.
The molecule <smiles>OC(=O)[C@@H](N)CCCC[N+](C)(C)C</smiles> is an alpha-amino-acid cation that is the N(6)-trimethyl derivative of L-lysine. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>[O-]C(=O)CCC=C</smiles> is A pentenoate having the double bond at the 4-position. It is also related to or classified as pentenoate .
The molecule <smiles>CC[C@H](C)C(=O)C1=C(C=C(C=C1O)O)O</smiles> is a butanone that is the 2-methylbutanoyl derivative of phloroglucinol. It has a role as a metabolite. It is a benzenetriol and a butanone. It derives from a phloroglucinol.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-palmitoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmitoylglycerone 3-phosphate.
The molecule <smiles>COC1=CC=CC=C1P(=O)(C)C#CCCC(=O)O</smiles> is a phosphine oxide in which the substituents on phosphorus are 4-carboxybut-1-yn-1-yl, methyl and 2-methoxyphenyl. It is a phosphine oxide and an acetylenic compound.
The molecule <smiles>C=1C2=C(C(=CC1)C(OC3=CN=CC(=C3)Cl)=O)C=CN2C(=O)C</smiles> is (5-Chloropyridin-3-yl) 1-acetylindole-4-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as indolyl carboxylic acid.
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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O</smiles> is a high mannose oligosaccharide consisting of three alpha-D-mannopyranose residues, a beta-D-mannopyranose residue, a 2-acetamido-beta-D-glucopyranosyl residue and a 2-acetamido-alpha-D-glucopyranosyl residues joined in sequence by (1->2), (1->2), (1->3), (1->4), and (1->4) glycosidic linkages, and in which the second mannosyl group from the chitobiose moiety is substituted at position 6 by a alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-alpha-D-mannopyranosyl group. It is a high-mannose oligosaccharide and an amino decasaccharide.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino heptasaccharide comprised of a backbone of N-acetyl-beta-D-galactosaminyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked in sequence (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannosyl residue is also linked (1->2) a beta-D-xylosyl residue. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl</smiles> is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl, 4-chlorobenzyl and isopropyl substituents at positions 1, 2 and 5 respectively. Used to control a range of seed diseases in rice, vegetables and other, mainly non-food, crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of cyclopentanols, a member of monochlorobenzenes, a member of triazoles, a tertiary alcohol, a conazole fungicide and a triazole fungicide.
The molecule <smiles>C=1C=2NC=CC2C(=CC1)C(OC3=CN=CC(=C3)Cl)=O</smiles> is (5-Chloropyridin-3-yl) 1H-indole-4-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>COC1=CC=CC=C1CN2[C@H]([C@H](C23CN(C3)C(=O)CC4=CC=CC=C4)C5=CC=CC=C5)CO</smiles> is 1-[(2R,3R)-2-(hydroxymethyl)-1-[(2-methoxyphenyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-phenylethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCCC)O</smiles> is a ceramide phosphoethanolamine (33:1) in which the sphingoid and acyl components are pentadecasphing-4-enine and octadecanoyl respectively. It derives from an octadecanoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at positions 1 and 2 are specified as heptadecanoyl and arachidonoyl respectively. It is a tautomer of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-38287. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(CNC(=S)[S-])NC(=S)[S-].[Zn+2]</smiles> is a polymeric complex of zinc with the propylene 1,2-bis(dithiocarbamate) anionic ligand. A fungicide, it is used to control a wide range of fungal diseases, including downy mildew, brown rot, black rot, red fire, leaf spot, and blight in crops such as grapes, tomatoes, potatoes, berries, citrus, rice and tea. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt, a macromolecule and a zinc coordination entity. It contains a propylene 1,2-bis(dithiocarbamate).
The molecule <smiles>OC(=O)C(=O)CC=C</smiles> is 2-oxopent-4-enoic acid. Its functional parent is pent-4-enoic acid. It is a conjugate acid of 2-oxopent-4-enoate. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>CC[C@@H]\\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@H]([C@H]([C@@H](C/C=C/C=C1)C)O)C)C)O)C)C)O)C)C</smiles> is an oligomycin with formula C45H74O10 that is oligomycin A in which the hydroxy group that is alpha- to a macrolide keto group has been replaced by a hydrogen. It is an inhibitor of the mitochondrial F1F0 ATP synthase. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is an oligomycin, a tetrol and a diketone.
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)O)O)CO)O)O)O)O</smiles> is a glycosylgalactose consisting of alpha-D-glucopyranose and D-galactopyranose joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-D-glucose and a D-galactose.
The molecule <smiles>CCCCC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is an optically active form of 15-HETE having 15(R)-configuration. It is a conjugate acid of 15(R)-HETE(1-). It is also related to or classified as (5Z,8Z,11Z,13E)-15-HETE .
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is an L-gulofuranose that has alpha configuration at the anomeric cenrtre. It is also related to or classified as L-gulofuranose .
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O)CO)[C@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A glycosylglucose consisting of beta-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->2) glycosidic bond. Its functional parent is alpha-D-glucose. Its functional parent is beta-L-fucose. It is also related to or classified as glycosylglucose.
The molecule <smiles>C1=CC(=CC=C1CC(C(=O)O)N)O</smiles> is an alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, a polar amino acid and an aromatic amino acid. It contains a 4-hydroxybenzyl group. It derives from a propionic acid. It is a conjugate base of a tyrosinium. It is a conjugate acid of a tyrosinate(1-).
The molecule <smiles>C1=CC(=C(C=C1Br)Br)OC=2C=C(C(=CC2Br)Br)O</smiles> is 2,4-dibromo-5-(2,4-dibromophenoxy)phenol. It has the role of neurotoxin. It is also related to or classified as polybromodiphenyl ether.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 38:0 in which the acyl groups specified at positions 1 and 2 are tetradecanoyl and tetracosanoyl respectively. It is a phosphatidylcholine 38:0 and a tetradecanoate ester. It derives from a tetracosanoic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC4CCCCC4</smiles> is 3-cyclohexyl-1-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]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@]2([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CO)O)O)O)O</smiles> is a disaccharide phosphate. It derives from a beta-D-fructofuranosyl alpha-D-mannopyranoside. It is a conjugate acid of a beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate(2-).
The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=CC(=CC=C3)F)C)[C@@H](C)CO</smiles> is LSM-38292. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCCCCCCC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-octanoylglycine. The conjugate base of N-octanoylglycine; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-octanoylglycine.
The molecule <smiles>CC(=O)NCCCC[C@@H](C(=O)O)N</smiles> is an N(6)-acyl-L-lysine where the N(6)-acyl group is specified as acetyl. It has a role as a human metabolite. It is a N(6)-acyl-L-lysine and an acetyl-L-lysine. It is a tautomer of a N(6)-acetyl-L-lysine zwitterion.
The molecule <smiles>CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated hydroxy fatty acid anion that is the conjugate base of 15(S)-HETE. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>[H]C(C=C)=C(O)C([O-])=O</smiles> is the conjugate base of 2-hydroxypenta-2,4-dienoic acid. Its functional parent is penta-2,4-dienoate. It is also related to or classified as 2-hydroxy fatty acid anion .
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@H]1O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylmannose consisting of alpha-D-galactopyranose and alpha-D-mannopyranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is alpha-D-galactose. Its functional parent is alpha-D-mannose. It is also related to or classified as glycosylmannose.
The molecule <smiles>C(CCCCCO)CCCCC(=O)O</smiles> is an omega-hydroxy fatty acid that is undecanoic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from an undecanoic acid.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino decasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage. It is also related to or classified as glucosamine oligosaccharide, amino decasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0)(2-).
The molecule <smiles>Oc1ccccc1[N+]([O-])=O</smiles> is A member of the class of 2-nitrophenols that is phenol in which one of the hydrogens that is ortho to the hydroxy group has been replaced by a nitro group. It is a conjugate acid of 2-nitrophenolate. It is also related to or classified as 2-nitrophenols.
The molecule <smiles>C(C[C@@H]([C@@H](C(=O)O)N)O)CN</smiles> is a L-lysine derivative that is L-lysine substituted at position 3 by a hydroxy group (the 3S-erythro-stereoisomer). It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a (3S)-3-hydroxy-L-lysine(1+).
The molecule <smiles>COC1=CC(=C2C(=C1)OC3=C(C=CC(=C3C2=O)O)O)O</smiles> is a member of the xanthone family that is bellidin substituted with a methyl group at O-3. A natural product found particularly in Swertia chirata and Gentianella campestris. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a hypoglycemic agent and a metabolite. It is a member of xanthones and a polyphenol. It derives from a bellidin.
The molecule <smiles>C1=NC(=C2N1C=3C(C(N(C2)C)=O)=CC(=CC3)F)C(OCC)=O</smiles> is an organic heterotricyclic compound that is 5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine which is substituted at positions 3, 5, 6, and 8 by ethoxycarbonyl, methyl, oxo, and fluoro groups, respectively. It is used as an antidote to benzodiazepine overdose. It has the role of GABA antagonist. It has the role of antidote to benzodiazepine poisoning.  It is also related to or classified as ethyl ester . It is also related to or classified as organofluorine compound . It is also related to or classified as imidazobenzodiazepine.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O</smiles> is conjugate base of 2,3-dihydroxybenzoyl 5'-adenylate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C(O)=O</smiles> is 2-oxophytanic acid. Its functional parent is phytanic acid. It is a conjugate acid of 2-oxophytanate. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>CC1=C2[C@@]([C@@H](C(=N2)C=C3[C@@]([C@@H](C(=CC4=NC(=CC5=C(C(=C1[N-]5)CC(=O)O)CCC(=O)O)C(=C4CC(=O)O)CCC(=O)O)[N-]3)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)(C)CC(=O)O.[Co]</smiles> is a metalloporphyrin obtained by formal dehydrogenation across positions 7 and 8 of cobalt-precorrin-3. It is a metalloporphyrin and a cobalt corrinoid. It is a conjugate acid of a cobalt(II)-factor III(8-).
The molecule <smiles>BrC1=C(OC)C(OC)=C(OC)C(=C1CO)O</smiles> is Alcalinaphenol F. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC(C)C(C)(C#N)NC(=O)C(C)OC1=C(C=C(C=C1)Cl)Cl</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-(2,4-dichlorophenoxy)propanoic acid with the amino group of 2-amino-2,3-dimethylbutanenitrile. It is a monocarboxylic acid amide, a dichlorobenzene, a nitrile and an aromatic ether.
The molecule <smiles>[H][C@@]12CN=C(N)N1c1ccccc1Cc1ccccc21</smiles> is an epinastine that has R configuration at the chiral centre. It is also related to or classified as epinastine .
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H](C(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)O)NC(=O)C</smiles> is a dTDP-sugar having 4-acetamido-4,6-dideoxy-D-galactose as the sugar portion. It derives from a dTDP-galactose and a 4-acetamido-4,6-dideoxy-D-galactose. It is a conjugate acid of a dTDP-4-acetamido-4,6-dideoxy-D-galactose(2-).
The molecule <smiles>S(O[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O[C@H]2CO)CO)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)(O)(=O)=O</smiles> is A glycosyl alditol derivative consisting of 2-O-sulfo-beta-D-glucopyranuronic acid and 2,5-anhydro-D-glucitol joined in sequence by a (1->3) glycosidic bond. It is also related to or classified as monocarboxylic acid, oligosaccharide sulfate, glycosyl alditol derivative.
The molecule <smiles>C1C[C@H](NC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O</smiles> is a dipeptide formed from L-proline and L-arginine residues. It has a role as a metabolite. It derives from a L-proline and a L-asparagine.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC/C=C/C(=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 that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#23. It derives from an oscr#23. It is a conjugate acid of an oscr#23-CoA(4-).
The molecule <smiles>N[NH3+]</smiles> is hydrazinium(1+). It is a conjugate acid of hydrazine. It is also related to or classified as nitrogen hydride.
The molecule <smiles>C[C@@]12CC[C@@]3([C@@]([C@]1(CC4=C(O2)C=C(OC4=O)C5=CC=C(C=C5)OC)O)(C(=O)C=CC3(C)C)C)O</smiles> is an organic heterotetracyclic compound that is 4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione substituted by a 4-methoxyphenyl group at position 9 (the 4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antimicrobial agent and a Penicillium metabolite. It is an organic heterotetracyclic compound, an aromatic ether, a tertiary alcohol, a delta-lactone and an enone.
The molecule <smiles>CC/C=C\\CC(=O)/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](C/C=C\\CCC(=O)[O-])O)O</smiles> is a polyunsaturated fatty acid that is the conjugate base of 17-oxoresolvin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, a hydroxy fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a 17-oxoresolvin D1.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3R,9S,10S)-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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C/C=C/C1=C(C(=O)C2=C(O1)C(N(C2=O)C)CO)O</smiles> is a member of the class of pyranopyrroles with formula C18H23NO5, originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a gamma-lactam, an enol, a pyranopyrrole, a primary alcohol and a cyclic ketone.
The molecule <smiles>O1C([C@H]2O[C@@H]3[C@@]4([C@@]5(O)[C@]([C@]6(C=7NC=8C=CC=C(C8C7C[C@@H]6CC5)C[C@H](O)C(O)(C)C)C)(C)CC3)[C@@H]([C@@H]2O[C@@H]1C=C(C)C)O4)(C)C</smiles> is Tolypocladin F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(CCCCCCCC)CCCCCCCC(C([O-])=O)=O</smiles> is A 2-oxo monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of 2-oxooctadecanoic acid (stearic acid). The major species at pH 7.3. Its functional parent is octadecanoate. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=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 an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA.
The molecule <smiles>OCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is an omega-hydroxy fatty acid anion that is the conjugate base of omega-hydroxyarachdonic acid (20-HETE), obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is arachidonate. It is also related to or classified as omega-hydroxy-long-chain fatty acid anion . It is also related to or classified as polyunsaturated fatty acid anion.
The molecule <smiles>C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)OS(=O)(=O)O)O)O</smiles> is an organic sulfate that is the 3-O-sulfate derivative of trans-resveratrol. It has a role as a xenobiotic metabolite. It is a stilbenol and an organic sulfate. It derives from a trans-resveratrol.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(O)(O)=O</smiles> is adenosine 2'-phosphate. It has the role of Saccharomyces cerevisiae metabolite. It is a conjugate acid of adenosine 2'-phosphate(2-). It is also related to or classified as purine ribonucleoside 2'-monophosphate.
The molecule <smiles>C1=C(C=CC(C2=CC=C(C=C2)O)=C1)O</smiles> is A member of the class of hydroxybiphenyls that is biphenyl with hydroxy groups at positions 4 and 4'. It is also related to or classified as hydroxybiphenyls .