1.0 2016-09-30 22:44:55 UTC 2020-05-21 16:28:34 UTC BMDB0001373 BMDB01373 Dephospho-CoA Dephospho-CoA, also known as Dephospho-coa, belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. Thus, dephospho-CoA is considered to be a fatty ester lipid molecule. Dephospho-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Dephospho-CoA exists in all living species, ranging from bacteria to humans. In cattle, dephospho-CoA is involved in the metabolic pathway called pantothenate and CoA biosynthesis pathway. 3'-Dephospho-CoA 3'-Dephospho-coenzyme A 3'-O-Dephosphono-CoA 3'-O-Dephosphono-coenzyme A Dephospho-coenzyme A Dephosphocoenzyme A DpCoA Dephospho CoA 3'-Desphospho-coenzyme A 2'-(5''-Triphosphoribosyl)-3'-dephospho-CoA Desphospho-CoA C21H35N7O13P2S 687.554 687.148877955 [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphinic acid {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphinic acid 3633-59-8 CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCS InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16?,20-/m1/s1 KDTSHFARGAKYJN-DRCCLKDXSA-N belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. Organic compounds Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Purine ribonucleoside diphosphates 6-aminopurines Alkylthiols Aminopyrimidines and derivatives Azacyclic compounds Beta amino acids and derivatives Carbonyl compounds Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Monoalkyl phosphates Monosaccharide phosphates N-acyl amines N-substituted imidazoles Organic oxides Organic pyrophosphates Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary amines Purine ribonucleoside monophosphates Secondary alcohols Secondary carboxylic acid amides Tetrahydrofurans 6-aminopurine Alcohol Alkyl phosphate Alkylthiol Amine Amino acid or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Beta amino acid or derivatives Carbonyl group Carboxamide group Carboxylic acid derivative Fatty acyl Fatty amide Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monoalkyl phosphate 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 diphosphate Purine ribonucleoside monophosphate Pyrimidine Secondary alcohol Secondary carboxylic acid amide Tetrahydrofuran Aromatic heteropolycyclic compounds Solid logp -0.98 ALOGPS logs -2.43 ALOGPS logp -5.9 ChemAxon pka_strongest_acidic 1.86 ChemAxon pka_strongest_basic 5 ChemAxon iupac [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphinic acid ChemAxon average_mass 687.554 ChemAxon mono_mass 687.148877955 ChemAxon smiles CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCS ChemAxon formula C21H35N7O13P2S ChemAxon inchi InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16?,20-/m1/s1 ChemAxon inchikey KDTSHFARGAKYJN-DRCCLKDXSA-N ChemAxon polar_surface_area 300.03 ChemAxon refractivity 151.87 ChemAxon polarizability 62.51 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 14 ChemAxon donor_count 9 ChemAxon physiological_charge -2 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 Pantothenate and CoA Biosynthesis SMP0087207 Specdb::CMs 22053 Specdb::MsMs 23369 Specdb::MsMs 23370 Specdb::MsMs 23371 Specdb::MsMs 30167 Specdb::MsMs 30168 Specdb::MsMs 30169 Specdb::NmrOneD 273418 Specdb::NmrOneD 273419 Specdb::NmrOneD 273420 Specdb::NmrOneD 273421 Specdb::NmrOneD 273422 Specdb::NmrOneD 273423 Specdb::NmrOneD 273424 Specdb::NmrOneD 273425 Specdb::NmrOneD 273426 Specdb::NmrOneD 273427 Specdb::NmrOneD 273428 Specdb::NmrOneD 273429 Specdb::NmrOneD 273430 Specdb::NmrOneD 273431 Specdb::NmrOneD 273432 Specdb::NmrOneD 273433 Specdb::NmrOneD 273434 Specdb::NmrOneD 273435 Specdb::NmrOneD 273436 Specdb::NmrOneD 273437 Liver Metabolomics analysis was performed using GC-MS/LC-MS in multiparous Holstein dairy cows Shahzad K, Lopreiato V, Liang Y, Trevisi E, Osorio JS, Xu C, Loor JJ: Hepatic metabolomics and transcriptomics to study susceptibility to ketosis in response to prepartal nutritional management. J Anim Sci Biotechnol. 2019 Dec 18;10:96. doi: 10.1186/s40104-019-0404-z. eCollection 2019. 31867104 C00882 FDB022585 388463 439335 15468 36283 3689 BMDBP02892 Dephospho-CoA kinase domain-containing protein Q3ZBS0 DCAKD Enzyme BMDBP03188 Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 P15396 ENPP3 Enzyme