Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:38:59 UTC
Update Date2022-08-12 20:09:10 UTC
Metabolite IDMMDBc0054977
Metabolite Identification
Common Name(6R)-NADHX
Description(R)-NADHX(2-), also known as (6R)-nadhx, 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. Based on a literature review very few articles have been published on (R)-NADHX(2-).
Structure
Synonyms
ValueSource
(6R)-NADHXChEBI
Molecular FormulaC21H29N7O15P2
Average Mass681.446
Monoisotopic Mass681.120784418
IUPAC Name(6R)-1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphono)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-6-hydroxy-1,4,5,6-tetrahydropyridine-3-carboximidate
Traditional Name(6R)-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphono}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-6-hydroxy-5,6-dihydro-4H-pyridine-3-carboximidate
CAS Registry NumberNot Available
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
InChI Identifier
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)/p-2/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChI KeyIDBZKGQRLBFUFQ-MTKBYBFRSA-L