1.0 2011-09-21 00:37:11 UTC 2017-04-03 04:53:12 UTC FDB023944 P1,P4-Bis(5'-adenosyl) tetraphosphate P1,P4-Bis(5'-adenosyl) tetraphosphate is an intermediate in purine metabolism. P1,P4-Bis(5'-adenosyl) tetraphosphate is the first to last step in the synthesis of adenosine 5'-triphosphate (ATP) and is converted from adenosine 5'-phosphosulfate via the enzyme ATP adenylyltransferase (EC 2.7.7.53). [HMDB] A(5')p4(5')A Adenosine(5')tetrao(5')adenosine adenosine(5')tetraphospho(5')adenosine bis(5'-adenylyl) diphosphate P(1),P(4)-Bis(5'-adenosyl) tetraate P(1),P(4)-bis(5'-adenosyl) tetraphosphate C20H24N10O19P4 832.3552 832.016964684 5542-28-9 NC1=NC=NC2=C1N=CN2C1OC(COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1O InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/p-4 YOAHKNVSNCMZGQ-UHFFFAOYSA-J belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine. 1-acyl-sn-glycero-3-phosphocholines Organic compounds Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines Aliphatic acyclic compounds Amines Carbonyl compounds Carboxylic acid esters Dialkyl phosphates Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organic salts Organopnictogen compounds Phosphocholines Secondary alcohols Tetraalkylammonium salts 1-acyl-sn-glycero-3-phosphocholine Alcohol Aliphatic acyclic compound Alkyl phosphate Amine Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl phosphate Fatty acid ester Fatty acyl Hydrocarbon derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Phosphocholine Phosphoric acid ester Quaternary ammonium salt Secondary alcohol Tetraalkylammonium salt 1-O-acyl-sn-glycero-3-phosphocholine lysophosphatidylcholine 20:4 Solid logp -0.49 ALOGPS logs -2.20 ALOGPS solubility 5.72e+00 g/l ALOGPS logp -9.5 ChemAxon pka_strongest_acidic 0.59 ChemAxon pka_strongest_basic 4.28 ChemAxon average_mass 832.3552 ChemAxon mono_mass 832.016964684 ChemAxon smiles NC1=NC=NC2=C1N=CN2C1OC(COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2O)N2C=NC3=C2N=CN=C3N)C(O)C1O ChemAxon formula C20H24N10O19P4 ChemAxon inchi InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/p-4 ChemAxon inchikey YOAHKNVSNCMZGQ-UHFFFAOYSA-J ChemAxon polar_surface_area 445.29 ChemAxon refractivity 161.62 ChemAxon polarizability 66.53 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 22 ChemAxon donor_count 6 ChemAxon physiological_charge -4 ChemAxon formal_charge -4 ChemAxon HMDB06502 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