1.0 2011-09-21 00:16:43 UTC 2015-07-21 06:57:16 UTC FDB022601 4,6-Dideoxy-4-oxo-dTDP-D-glucose 4,6-Dideoxy-4-oxo-dTDP-D-glucose is a product of the enzyme TDP-glucose 4,6-dehydratase [EC:4.2.1.46] in the Nucleotide sugars metabolism (KEGG) [HMDB] 4,6-Dideoxy-4-oxo-dTDP-D-glucose dTDP-4-dehydro-6-deoxy-D-glucose dTDP-4-dehydro-6-deoxy-L-mannose dTDP-4-dehydro-L-rhamnose dTDP-4-oxo-6-deoxy-D-glucose dTDP-4-oxo-6-deoxy-L-mannose dTDP-4-oxo-L-rhamnose TDP-4-keto-6-deoxy-D-glucose TDP-4-oxo-6-deoxy-D-glucose C16H24N2O15P2 546.3137 546.065191132 {[(3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy}({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphinic acid [(3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy({hydroxy[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphoryl}oxy)phosphinic acid C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)[C@H](O)[C@@H](O)C1=O InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15?/m1/s1 PSXWNITXWWECNY-SRPWTXKTSA-N belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. Pyrimidine nucleotide sugars Organic compounds Nucleosides, nucleotides, and analogues Pyrimidine nucleotides Pyrimidine nucleotide sugars Aromatic heteromonocyclic compounds Azacyclic compounds Cyclic ketones Heteroaromatic compounds Hydrocarbon derivatives Hydropyrimidines Lactams Monoalkyl phosphates Organic oxides Organic pyrophosphates Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Pentose phosphates Pyrimidine 2'-deoxyribonucleoside diphosphates Pyrimidones Secondary alcohols Tetrahydrofurans Ureas Vinylogous amides Alcohol Alkyl phosphate Aromatic heteromonocyclic compound Azacycle Carbonyl group Cyclic ketone Heteroaromatic compound Hydrocarbon derivative Hydropyrimidine Ketone Lactam Monoalkyl phosphate 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 Phosphoric acid ester Pyrimidine Pyrimidine 2'-deoxyribonucleoside diphosphate Pyrimidine nucleotide sugar Pyrimidone Secondary alcohol Tetrahydrofuran Urea Vinylogous amide TDP-sugar Solid logp -0.93 ALOGPS logs -1.68 ALOGPS solubility 1.13e+01 g/l ALOGPS logp -2 ChemAxon pka_strongest_acidic 1.73 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac {[(3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy}({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphinic acid ChemAxon average_mass 546.3137 ChemAxon mono_mass 546.065191132 ChemAxon smiles C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)[C@H](O)[C@@H](O)C1=O ChemAxon formula C16H24N2O15P2 ChemAxon inchi InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15?/m1/s1 ChemAxon inchikey PSXWNITXWWECNY-SRPWTXKTSA-N ChemAxon polar_surface_area 247.92 ChemAxon refractivity 106.99 ChemAxon polarizability 45.19 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 12 ChemAxon donor_count 6 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 27578 Specdb::MsMs 27579 Specdb::MsMs 27580 Specdb::MsMs 34136 Specdb::MsMs 34137 Specdb::MsMs 34138 Specdb::CMs 13388 Specdb::CMs 38056 Specdb::NmrOneD 295615 Specdb::NmrOneD 295616 Specdb::NmrOneD 295617 Specdb::NmrOneD 295618 Specdb::NmrOneD 295619 Specdb::NmrOneD 295620 Specdb::NmrOneD 295621 Specdb::NmrOneD 295622 Specdb::NmrOneD 295623 Specdb::NmrOneD 295624 Specdb::NmrOneD 295625 Specdb::NmrOneD 295626 Specdb::NmrOneD 295627 Specdb::NmrOneD 295628 Specdb::NmrOneD 295629 Specdb::NmrOneD 295630 Specdb::NmrOneD 295631 Specdb::NmrOneD 295632 Specdb::NmrOneD 295633 Specdb::NmrOneD 295634 HMDB01399 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