1.0 2016-09-30 22:43:22 UTC 2020-04-22 15:07:24 UTC BMDB0001269 BMDB01269 Methylmalonyl-CoA (R)-Methylmalonyl-CoA (R)-Methylmalonyl-coenzyme A (S)-2-Methyl-3-oxopropanoyl-CoA (S)-Methyl-malonyl-CoA (S)-Methyl-malonyl-coenzyme A CH3-Malonyl-CoA CH3-Malonyl-coenzyme A D-Methylmalonyl-CoA D-Methylmalonyl-coenzyme A L-Methylmalonyl-CoA L-Methylmalonyl-coenzyme A Methyl-malonyl-coenzyme A C25H40N7O19P3S 867.607 867.131252359 (2S)-3-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-2-methyl-3-oxopropanoic acid (2S)-3-({2-[3-(3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido)propanamido]ethyl}sulfanyl)-2-methyl-3-oxopropanoic acid 104809-02-1 C[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16+,17+,18?,22+/m0/s1 MZFOKIKEPGUZEN-PNEPRAIJSA-N belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters Acyl CoAs 1,3-dicarbonyl compounds 6-aminopurines Amino acids Aminopyrimidines and derivatives Azacyclic compounds Beta amino acids and derivatives Carbothioic S-esters Carboxylic acids Coenzyme A and derivatives Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Monoalkyl phosphates Monocarboxylic acids and derivatives Monosaccharide phosphates N-acyl amines N-substituted imidazoles Organic oxides Organic pyrophosphates Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary amines Purine ribonucleoside diphosphates Ribonucleoside 3'-phosphates Secondary alcohols Secondary carboxylic acid amides Sulfenyl compounds Tetrahydrofurans Thioesters 1,3-dicarbonyl compound 6-aminopurine Alcohol Alkyl phosphate Amine Amino acid Amino acid or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Beta amino acid or derivatives Carbonyl group Carbothioic s-ester Carboxamide group Carboxylic acid Carboxylic acid derivative Coenzyme a or derivatives Fatty amide Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monoalkyl phosphate Monocarboxylic acid or derivatives Monosaccharide Monosaccharide phosphate N-acyl-amine N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic pyrophosphate Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Oxacycle Pentose monosaccharide Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary amine Purine Purine ribonucleoside 3',5'-bisphosphate Purine ribonucleoside bisphosphate Purine ribonucleoside diphosphate Pyrimidine Ribonucleoside 3'-phosphate Secondary alcohol Secondary carboxylic acid amide Sulfenyl compound Tetrahydrofuran Thiocarboxylic acid ester Thiocarboxylic acid or derivatives Aromatic heteropolycyclic compounds Solid logp -0.60 ALOGPS logs -2.39 ALOGPS logp -6.5 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 4.97 ChemAxon iupac (2S)-3-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-2-methyl-3-oxopropanoic acid ChemAxon average_mass 867.607 ChemAxon mono_mass 867.131252359 ChemAxon smiles C[C@@H](C(O)=O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N ChemAxon formula C25H40N7O19P3S ChemAxon inchi InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t12-,13+,16+,17+,18?,22+/m0/s1 ChemAxon inchikey MZFOKIKEPGUZEN-PNEPRAIJSA-N ChemAxon polar_surface_area 400.93 ChemAxon refractivity 183.13 ChemAxon polarizability 75.35 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 19 ChemAxon donor_count 10 ChemAxon physiological_charge -5 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 29270 Specdb::MsMs 29271 Specdb::MsMs 29272 Specdb::MsMs 35828 Specdb::MsMs 35829 Specdb::MsMs 35830 Specdb::MsMs 2268607 Specdb::MsMs 2268608 Specdb::MsMs 2268609 Specdb::MsMs 3070971 Specdb::MsMs 3070972 Specdb::MsMs 3070973 Specdb::NmrOneD 147070 Specdb::NmrOneD 147071 Specdb::NmrOneD 147072 Specdb::NmrOneD 147073 Specdb::NmrOneD 147074 Specdb::NmrOneD 147075 Specdb::NmrOneD 147076 Specdb::NmrOneD 147077 Specdb::NmrOneD 147078 Specdb::NmrOneD 147079 Specdb::NmrOneD 147080 Specdb::NmrOneD 147081 Specdb::NmrOneD 147082 Specdb::NmrOneD 147083 Specdb::NmrOneD 147084 Specdb::NmrOneD 147085 Specdb::NmrOneD 147086 Specdb::NmrOneD 147087 Specdb::NmrOneD 147088 Specdb::NmrOneD 147089 FDB022523 388424 C00683 439291 15466 37090 Methylmalonyl-CoA 462 BMDBP00254 Methylmalonyl-CoA epimerase, mitochondrial Q2KIZ3 MCEE Enzyme BMDBP00623 Methylmalonyl-CoA mutase, mitochondrial Q9GK13 MMUT Enzyme