1.0 2011-09-21 00:39:48 UTC 2017-04-03 05:02:17 UTC FDB024092 Propinol adenylate Propinol adenylate is involved in the propanoate metabolism pathway. Propinol adenylate can be reversibly produced from propanoate or propanoyl-CoA by acetyl-CoA synthetase [EC:6.2.1.1] and propionyl-CoA synthetase [EC:6.2.1.17]. [HMDB] 5'-Adenylate propanoate anhydride 5'-Adenylate propionate anhydride 5'-Adenylic acid propanoic acid anhydride 5'-Adenylic acid propionic acid anhydride 5'-O-[Hydroxy(propionyloxy)oryl]adenosine Propanoyl-adenosine monoate Propanoyl-adenosine monoic acid Propanoyl-AMP Propionyl-adenosine monoate Propionyl-adenosine monoic acid Propionyl-AMP Propionyladenylate Propionyladenylic acid C13H18N5O8P 403.2845 403.089299089 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(propanoyloxy)phosphinic acid propionyl-AMP 298-02-2 CCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N InChI=1S/C13H18N5O8P/c1-2-7(19)26-27(22,23)24-3-6-9(20)10(21)13(25-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H,22,23)(H2,14,15,16)/t6-,9-,10-,13-/m1/s1 ZGNGGJLVZZHLQM-ZRFIDHNTSA-N belongs to the class of organic compounds known as 5'-acylphosphoadenosines. These are ribonucleoside derivatives containing an adenoside moiety, where the phosphate group is acylated. 5'-acylphosphoadenosines Organic compounds Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Aromatic heteropolycyclic compounds 1,2-diols 6-aminopurines Acyl phosphates Amino acids and derivatives Aminopyrimidines and derivatives Azacyclic compounds Carbonyl compounds Carboxylic acid salts Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Monoalkyl phosphates Monocarboxylic acids and derivatives Monosaccharide phosphates N-substituted imidazoles Organic oxides Organic salts Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary amines Secondary alcohols Tetrahydrofurans 1,2-diol 5'-acylphosphoadenosine 6-aminopurine Acyl phosphate Alcohol Alkyl phosphate Amine Amino acid or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Carbonyl group Carboxylic acid derivative Carboxylic acid salt Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monoalkyl phosphate Monocarboxylic acid or derivatives Monosaccharide Monosaccharide phosphate N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pentose monosaccharide Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary amine Purine Pyrimidine Secondary alcohol Tetrahydrofuran purine ribonucleoside 5'-monophosphate Solid logp -1.97 ALOGPS logs -2.13 ALOGPS solubility 2.99e+00 g/l ALOGPS logp -4 ChemAxon pka_strongest_acidic 0.83 ChemAxon pka_strongest_basic 4.99 ChemAxon iupac {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(propanoyloxy)phosphinic acid ChemAxon average_mass 403.2845 ChemAxon mono_mass 403.089299089 ChemAxon smiles CCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N ChemAxon formula C13H18N5O8P ChemAxon inchi InChI=1S/C13H18N5O8P/c1-2-7(19)26-27(22,23)24-3-6-9(20)10(21)13(25-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H,22,23)(H2,14,15,16)/t6-,9-,10-,13-/m1/s1 ChemAxon inchikey ZGNGGJLVZZHLQM-ZRFIDHNTSA-N ChemAxon polar_surface_area 192.14 ChemAxon refractivity 87.85 ChemAxon polarizability 35.81 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 10 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Propanoate Metabolism SMP00016 map00640 Specdb::CMs 26130 Specdb::CMs 39096 Specdb::CMs 133204 Specdb::CMs 140938 Specdb::NmrOneD 91632 Specdb::NmrOneD 91633 Specdb::NmrOneD 91634 Specdb::NmrOneD 91635 Specdb::NmrOneD 91636 Specdb::NmrOneD 91637 Specdb::NmrOneD 91638 Specdb::NmrOneD 91639 Specdb::NmrOneD 91640 Specdb::NmrOneD 91641 Specdb::NmrOneD 91642 Specdb::NmrOneD 91643 Specdb::NmrOneD 91644 Specdb::NmrOneD 91645 Specdb::NmrOneD 91646 Specdb::NmrOneD 91647 Specdb::NmrOneD 91648 Specdb::NmrOneD 91649 Specdb::NmrOneD 91650 Specdb::NmrOneD 91651 Specdb::MsMs 323902 Specdb::MsMs 323903 Specdb::MsMs 323904 Specdb::MsMs 372181 Specdb::MsMs 372182 Specdb::MsMs 372183 Specdb::MsMs 2416729 Specdb::MsMs 2416730 Specdb::MsMs 2416731 Specdb::MsMs 2548996 Specdb::MsMs 2548997 Specdb::MsMs 2548998 HMDB06806 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823 Acetyl-coenzyme A synthetase 2-like, mitochondrial Q9NUB1 ACSS1 Acetyl-coenzyme A synthetase, cytoplasmic Q9NR19 ACSS2