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CHEBI:77176 - α-NADH(2−)

Default Structure
ChEBI IDCHEBI:77176
ChEBI Nameα-NADH(2−)
Stars
ASCII Namealpha-NADH(2-)
DefinitionAn organophosphate oxoanion obtained by deprotonation of the two diphosphate OH groups of α-NADH; major species at pH 7.3.
Secondary ChEBI IDCHEBI:77668
Last Modified17 April 2014
SubmitterKAX
DownloadsMolfile
FormulaC21H27N7O14P2
Net Charge-2
Average Mass663.430
Monoisotopic Mass663.11022
SMILESNC(=O)C1=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)C=CC1
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/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(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
InChIKeyBOPGDPNILDQYTO-OPDHFMQKSA-L
ChEBI Ontology
Outgoing Relation(s)
α-NADH(2−) (CHEBI:77176) is a organophosphate oxoanion (CHEBI:58945)
α-NADH(2−) (CHEBI:77176) is conjugate base of α-NADH (CHEBI:77311)
Incoming Relation(s)
α-NADH (CHEBI:77311) is conjugate acid of α-NADH(2−) (CHEBI:77176)
UniProt Name  Source
α-NADHUniProt
Manual XrefsDatabases
CPD-16006MetaCyc