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CHEBI:180596 - Nicotinamide arabinoside adenine dinucleotide

ChEBI IDCHEBI:180596
ChEBI NameNicotinamide arabinoside adenine dinucleotide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H27N7O14P2
Net Charge0
Average Mass663.430
Monoisotopic Mass663.10912
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]2[O-])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/h1-4,7-8,10-11,13-16,20-21,29-30,32H,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15+,16-,20+,21-/m1/s1
InChIKeyVOXRVZMOBSLKFE-DUYCQTTQSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) pancreas (BTO:0000988) MetaboLights (MTBLS1925) Strain: PANC-1 cell [BCGO:0000122]
ChEBI Ontology
Outgoing Relation(s)
Nicotinamide arabinoside adenine dinucleotide (CHEBI:180596) is a dinucleotide (CHEBI:47885)
IUPAC Name 
(2S,3S,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate
Manual XrefsDatabases
170340ChemSpider
Registry NumbersSources
CAS:108646-17-9ChemIDplus