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CHEBI:57458 - (S)-NADHX(1−)

ChEBI IDCHEBI:57458
ChEBI Name(S)-NADHX(1−)
Stars
ASCII Name(S)-NADHX(1-)
DefinitionThe anion of (6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide arising from deprotonation of both OH groups of the diphosphate moiety.
Last Modified5 March 2012
DownloadsMolfile
FormulaC21H30N7O15P2
Net Charge-1
Average Mass682.453
Monoisotopic Mass682.12806
SMILESNC(=O)C1=C[NH+]([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@@H](O)CC1
InChIInChI=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-1/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyIDBZKGQRLBFUFQ-VPHRTNKSSA-M
ChEBI Ontology
Outgoing Relation(s)
(S)-NADHX(1−) (CHEBI:57458) is a organophosphate oxoanion (CHEBI:58945)
(S)-NADHX(1−) (CHEBI:57458) is conjugate acid of (S)-NADHX(2−) (CHEBI:64074)
(S)-NADHX(1−) (CHEBI:57458) is conjugate base of (S)-NADHX (CHEBI:44236)
Incoming Relation(s)
(S)-NADHX (CHEBI:44236) is conjugate acid of (S)-NADHX(1−) (CHEBI:57458)
(S)-NADHX(2−) (CHEBI:64074) is conjugate base of (S)-NADHX(1−) (CHEBI:57458)
IUPAC Name 
adenosine 5'-(3-{5-[(2S)-5-carbamoyl-2-hydroxy-3,4-dihydropyridinium-1(2H)-yl]-5-deoxy-β-D-ribofuranosyl} diphosphate)
Synonyms  Source
(6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide anionChEBI
(6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide(1−)ChEBI