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CHEBI:88138 - 2-hydro-β-NAD(2−)

ChEBI IDCHEBI:88138
ChEBI Name2-hydro-β-NAD(2−)
Stars
ASCII Name2-hydro-beta-NAD(2-)
DefinitionAn organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-hydro-β-NAD; major species at pH 7.3.
Last Modified2 November 2015
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC21H27N7O14P2
Net Charge-2
Average Mass663.430
Monoisotopic Mass663.11022
SMILESNC(=O)C1=CC=CN([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
InChIInChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-3,7-8,10-11,13-16,20-21,29-32H,4-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-2/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyTVJJIHUATXWSJG-NNYOXOHSSA-L
ChEBI Ontology
Outgoing Relation(s)
2-hydro-β-NAD(2−) (CHEBI:88138) is a organophosphate oxoanion (CHEBI:58945)
2-hydro-β-NAD(2−) (CHEBI:88138) is conjugate base of 2-hydro-β-NAD (CHEBI:90171)
Incoming Relation(s)
2-hydro-β-NAD (CHEBI:90171) is conjugate acid of 2-hydro-β-NAD(2−) (CHEBI:88138)
UniProt Name  Source
1,2-dihydro-β-NADUniProt
Manual XrefsDatabases
CPD-18088MetaCyc
Registry NumbersSources
Reaxys:22965075Reaxys
Citations