1.0 2011-09-21 00:16:40 UTC 2015-07-21 06:57:16 UTC FDB022598 GDP-4-Dehydro-6-L-deoxygalactose A human metabolite taken as a putative food compound of mammalian origin [HMDB] GDP-4-dehydro-6-L-deoxygalactose GDP-4-keto-6-L-deoxygalactose C16H23N5O15P2 587.3258 587.066588115 [({[(3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(3S,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy})phosphinic acid {[(3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(3S,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxyphosphinic acid C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OCC2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=C(N)NC3=O)[C@@H](O)[C@H](O)C1=O InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5?,8+,9+,10+,11-,14+,15?/m0/s1 PNHLMHWWFOPQLK-GTXIGXBOSA-N belongs to the class of organic compounds known as purine nucleotide sugars. These are purine nucleotides bound to a saccharide derivative through the terminal phosphate group. Purine nucleotide sugars Organic compounds Nucleosides, nucleotides, and analogues Purine nucleotides Purine nucleotide sugars Aromatic heteropolycyclic compounds 6-oxopurines Aminopyrimidines and derivatives Azacyclic compounds Cyclic ketones Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Hypoxanthines Monoalkyl phosphates Monosaccharide phosphates N-substituted imidazoles Organic oxides Organic pyrophosphates Organopnictogen compounds Oxacyclic compounds Oxanes Pentose phosphates Primary amines Purine ribonucleoside diphosphates Purine ribonucleoside monophosphates Pyrimidones Secondary alcohols Tetrahydrofurans Vinylogous amides 6-oxopurine Alcohol Alkyl phosphate Amine Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Carbonyl group Cyclic ketone Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hypoxanthine Imidazole Imidazopyrimidine Ketone Monoalkyl phosphate Monosaccharide Monosaccharide phosphate 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 Oxacycle Oxane Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary amine Purine Purine nucleotide sugar Purine ribonucleoside diphosphate Purine ribonucleoside monophosphate Pyrimidine Pyrimidone Secondary alcohol Tetrahydrofuran Vinylogous amide Solid logp -1.57 ALOGPS logs -1.92 ALOGPS solubility 7.05e+00 g/l ALOGPS logp -3.8 ChemAxon pka_strongest_acidic 1.31 ChemAxon pka_strongest_basic 3.19 ChemAxon iupac [({[(3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(3S,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy})phosphinic acid ChemAxon average_mass 587.3258 ChemAxon mono_mass 587.066588115 ChemAxon smiles C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OCC2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=C(N)NC3=O)[C@@H](O)[C@H](O)C1=O ChemAxon formula C16H23N5O15P2 ChemAxon inchi InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5?,8+,9+,10+,11-,14+,15?/m0/s1 ChemAxon inchikey PNHLMHWWFOPQLK-GTXIGXBOSA-N ChemAxon polar_surface_area 304.04 ChemAxon refractivity 116.2 ChemAxon polarizability 49.24 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 15 ChemAxon donor_count 8 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 88012 Specdb::NmrOneD 88013 Specdb::NmrOneD 88014 Specdb::NmrOneD 88015 Specdb::NmrOneD 88016 Specdb::NmrOneD 88017 Specdb::NmrOneD 88018 Specdb::NmrOneD 88019 Specdb::NmrOneD 88020 Specdb::NmrOneD 88021 Specdb::NmrOneD 88022 Specdb::NmrOneD 88023 Specdb::NmrOneD 88024 Specdb::NmrOneD 88025 Specdb::NmrOneD 88026 Specdb::NmrOneD 88027 Specdb::NmrOneD 88028 Specdb::NmrOneD 88029 Specdb::NmrOneD 88030 Specdb::NmrOneD 88031 Specdb::CMs 21382 Specdb::CMs 38051 Specdb::CMs 282801 Specdb::CMs 411719 Specdb::CMs 411720 Specdb::CMs 411721 Specdb::CMs 411722 Specdb::CMs 411723 Specdb::CMs 411724 Specdb::CMs 411725 Specdb::CMs 411726 Specdb::CMs 411727 Specdb::CMs 411728 Specdb::CMs 411729 Specdb::CMs 411730 Specdb::CMs 411731 Specdb::CMs 411732 Specdb::CMs 411733 Specdb::CMs 411734 Specdb::CMs 411735 Specdb::CMs 411736 Specdb::CMs 411737 Specdb::CMs 411738 Specdb::CMs 411739 Specdb::CMs 411740 Specdb::MsMs 313564 Specdb::MsMs 313565 Specdb::MsMs 313566 Specdb::MsMs 359077 Specdb::MsMs 359078 Specdb::MsMs 359079 Specdb::MsMs 2396511 Specdb::MsMs 2396512 Specdb::MsMs 2396513 Specdb::MsMs 2542187 Specdb::MsMs 2542188 Specdb::MsMs 2542189 HMDB01391 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