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CHEBI:77017 - α-NAD(1−)

Default Structure
ChEBI IDCHEBI:77017
ChEBI Nameα-NAD(1−)
Stars
ASCII Namealpha-NAD(1-)
DefinitionAn organophosphate oxoanion obtained by deprotonation of the two diphosphate OH groups of α-NAD(1+); major species at pH 7.3.
Last Modified20 September 2021
SubmitterKAX
DownloadsMolfile
FormulaC21H26N7O14P2
Net Charge-1
Average Mass662.422
Monoisotopic Mass662.10185
SMILESNC(=O)c1ccc[n+]([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/C21H27N7O14P2/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/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-OPDHFMQKSA-M
ChEBI Ontology
Outgoing Relation(s)
α-NAD(1−) (CHEBI:77017) is a organophosphate oxoanion (CHEBI:58945)
α-NAD(1−) (CHEBI:77017) is conjugate base of α-NAD+ (CHEBI:77173)
Incoming Relation(s)
α-NAD+ (CHEBI:77173) is conjugate acid of α-NAD(1−) (CHEBI:77017)
UniProt Name  Source
α-NAD+UniProt
Manual XrefsDatabases
CPD-16008MetaCyc
Citations