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CHEBI:168561 - Diadenosine diphosphate

ChEBI IDCHEBI:168561
ChEBI NameDiadenosine diphosphate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H26N10O13P2
Net Charge0
Average Mass676.433
Monoisotopic Mass676.11560
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2[C@@H](O)[C@@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(33)11(32)8(41-19)2-39-44(35,36)43-45(37,38)42-14-7(1-31)40-20(13(14)34)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20+/m1/s1
InChIKeyFHISWBUCBBVWGG-SNESVTBZSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Diadenosine diphosphate (CHEBI:168561) is a (3'→5')-dinucleotide (CHEBI:48637)
IUPAC Name 
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Manual XrefsDatabases
163689ChemSpider
HMDB0001312HMDB
Registry NumbersSources
CAS:14938-28-4ChemIDplus