2.0 2015-07-03 14:32:02 -0600 2015-09-14 16:46:27 -0600 ECMDB23956 M2MDB006065 (6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide phosphate ADP-dependent NAD(P)H-hydrate dehydratase is an enzyme that catalyzes the chemical reaction (6S)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide + ADP = AMP + 3 H(+) + NADH + phosphate in E. coli (BioCyc). (6S)-6b-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphate (6S)-6b-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphoric acid (6S)-6b-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide phosphate (6S)-6b-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide phosphoric acid (6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphate (6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphoric acid (6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide phosphoric acid (6S)-6β-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphate (6S)-6β-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide 2'-phosphoric acid (6S)-6β-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide phosphate (6S)-6β-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide phosphoric acid (S)-NADPH-hydrate (S)-NADPH-hydric acid (S)-NADPHX C21H32N7O18P3 763.4362 763.101666791 (6S)-1-[(2R,3R,4S,5R)-5-[({[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-6-hydroxy-1,4,5,6-tetrahydropyridine-3-carboximidic acid (6S)-1-[(2R,3R,4S,5R)-5-{[({[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-6-hydroxy-5,6-dihydro-4H-pyridine-3-carboximidic acid [H][C@]1(COP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(OP(O)(O)=O)[C@]2([H])O)O[C@@]([H])(N2C=C(CC[C@]2([H])O)C(O)=N)[C@]([H])(O)[C@]1([H])O InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1 SZKXTJUOKARGIY-VPHRTNKSSA-N logp -1.76 ALOGPS logs -1.93 ALOGPS solubility 8.97e+00 g/l ALOGPS logp -8.4 ChemAxon pka_strongest_acidic 0.66 ChemAxon pka_strongest_basic 8.13 ChemAxon iupac (6S)-1-[(2R,3R,4S,5R)-5-[({[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-6-hydroxy-1,4,5,6-tetrahydropyridine-3-carboximidic acid ChemAxon average_mass 763.4362 ChemAxon mono_mass 763.101666791 ChemAxon smiles [H][C@]1(COP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(OP(O)(O)=O)[C@]2([H])O)O[C@@]([H])(N2C=C(CC[C@]2([H])O)C(O)=N)[C@]([H])(O)[C@]1([H])O ChemAxon formula C21H32N7O18P3 ChemAxon inchi InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1 ChemAxon inchikey SZKXTJUOKARGIY-VPHRTNKSSA-N ChemAxon polar_surface_area 385.37 ChemAxon refractivity 165.86 ChemAxon polarizability 64.83 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 20 ChemAxon donor_count 11 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1085934 Specdb::NmrOneD 269638 Specdb::NmrOneD 269639 Specdb::NmrOneD 269640 Specdb::NmrOneD 269641 Specdb::NmrOneD 269642 Specdb::NmrOneD 269643 Specdb::NmrOneD 269644 Specdb::NmrOneD 269645 Specdb::NmrOneD 269646 Specdb::NmrOneD 269647 Specdb::NmrOneD 269648 Specdb::NmrOneD 269649 Specdb::NmrOneD 269650 Specdb::NmrOneD 269651 Specdb::NmrOneD 269652 Specdb::NmrOneD 269653 Specdb::NmrOneD 269654 Specdb::NmrOneD 269655 Specdb::NmrOneD 269656 Specdb::NmrOneD 269657 Specdb::MsMs 23408 Specdb::MsMs 23409 Specdb::MsMs 23410 Specdb::MsMs 30206 Specdb::MsMs 30207 Specdb::MsMs 30208 C04899 ADP + (6S)-6-beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide + (6S)-6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide phosphate <> Adenosine monophosphate + Phosphate + NADH + NADPH R10267