2.0
2012-10-10 12:20:18 -0600
2015-06-03 17:26:04 -0600
ECMDB23170
M2MDB003560
(6S)-6-beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide
(6S)-6-beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide is a substrate for the enzymes ATP-dependent NAD(P)H-hydrate dehydratase which catalyzes the reaction ATP + (6S)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide = ADP + phosphate + NADH. This is an intermediate in NADH "repair".
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylmethoxy-hydroxyphosphoryl (2R,3S,4R,5R)-5-(2S)-5-carbamoyl-2-hydroxy-3,4-dihydro-2H-pyridin-1-yl-3,4-dihydroxyoxolan-2-ylmethyl hydrogen phosphate
(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylmethoxy-hydroxyphosphoryl (2R,3S,4R,5R)-5-(2S)-5-carbamoyl-2-hydroxy-3,4-dihydro-2H-pyridin-1-yl-3,4-dihydroxyoxolan-2-ylmethyl hydrogen phosphoric acid
(6S)-6-b-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide
(6S)-6-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide
(6S)-6-β-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide
(6S)-6b-Hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide
(6S)-6beta-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide
(6S)-6β-Hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide
(S)-NADHX
6b-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide
6beta-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide
6β-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide
b-6-HYDROXY-1,4,5,6-tetrhydronicotinamide adenine dinucleotide
BETA-6-HYDROXY-1,4,5,6-TETRHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE
β-6-HYDROXY-1,4,5,6-tetrhydronicotinamide adenine dinucleotide
C21H31N7O15P2
683.4563
683.135336381
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R)-5-[(2S)-5-carbamoyl-2-hydroxy-1,2,3,4-tetrahydropyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid
(S)-nadhx
[H][C@]1(COP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=C(CC[C@]3([H])O)C(O)=N)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O
InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1
IDBZKGQRLBFUFQ-VPHRTNKSSA-N
logp
-1.87
logs
-2.04
solubility
6.26e+00 g/l
logp
-6.5
pka_strongest_acidic
1.85
pka_strongest_basic
4.01
iupac
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5R)-5-[(2S)-5-carbamoyl-2-hydroxy-1,2,3,4-tetrahydropyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid
average_mass
683.4563
mono_mass
683.135336381
smiles
[H][C@]1(COP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=C(CC[C@]3([H])O)C(O)=N)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O
formula
C21H31N7O15P2
inchi
InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1
inchikey
IDBZKGQRLBFUFQ-VPHRTNKSSA-N
polar_surface_area
337.85
refractivity
144.05
polarizability
58.68
rotatable_bond_count
11
acceptor_count
17
donor_count
9
physiological_charge
-2
formal_charge
0
Specdb::CMs
35840
Specdb::CMs
731296
Specdb::CMs
731297
Specdb::CMs
731298
Specdb::CMs
731299
Specdb::CMs
731300
Specdb::CMs
731301
Specdb::CMs
731302
Specdb::CMs
731303
Specdb::CMs
731304
Specdb::CMs
731305
Specdb::CMs
731306
Specdb::CMs
731307
Specdb::CMs
731308
Specdb::CMs
731309
Specdb::CMs
731310
Specdb::CMs
731311
Specdb::CMs
731312
Specdb::CMs
731313
Specdb::CMs
731314
Specdb::CMs
731315
Specdb::CMs
731316
Specdb::CMs
731317
Specdb::CMs
731318
Specdb::CMs
731319
Specdb::NmrOneD
51762
Specdb::NmrOneD
51763
Specdb::NmrOneD
51764
Specdb::NmrOneD
51765
Specdb::NmrOneD
51766
Specdb::NmrOneD
51767
Specdb::NmrOneD
51768
Specdb::NmrOneD
51769
Specdb::NmrOneD
51770
Specdb::NmrOneD
51771
Specdb::NmrOneD
51772
Specdb::NmrOneD
51773
Specdb::NmrOneD
51774
Specdb::NmrOneD
51775
Specdb::NmrOneD
51776
Specdb::NmrOneD
51777
Specdb::NmrOneD
51778
Specdb::NmrOneD
51779
Specdb::NmrOneD
51780
Specdb::NmrOneD
51781
Specdb::MsMs
23021
Specdb::MsMs
23022
Specdb::MsMs
23023
Specdb::MsMs
29819
Specdb::MsMs
29820
Specdb::MsMs
29821
Specdb::MsMs
2757498
Specdb::MsMs
2757499
Specdb::MsMs
2757500
Specdb::MsMs
2947980
Specdb::MsMs
2947981
Specdb::MsMs
2947982
C04856
44236
NAX
Uncharacterized protein yjeF
P31806
YJEF_ECOLI
yjeF
http://ecmdb.ca/proteins/P31806.xml
ADP + (6S)-6-beta-hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide > Adenosine monophosphate + Inorganic phosphate + NADH
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