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CHEBI:190598 - 3'-Dephosphocoenzyme A

ChEBI IDCHEBI:190598
ChEBI Name3'-Dephosphocoenzyme A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H33N7O13P2S.2Li
Net Charge0
Average Mass699.428
Monoisotopic Mass699.16524
SMILESCC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS.[Li+].[Li+]
InChIInChI=1S/C21H35N7O13P2S.2Li/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28;;/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26);;/q;2*+1/p-2/t11-,14-,15-,16?,20-;;/m1../s1
InChIKeyNCHDIOYYNQSVFI-PYNNHSTLSA-L
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) liver (BTO:0000759) MetaboLights (MTBLS4163)
Roles Classification
Biological Role:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
3'-Dephosphocoenzyme A (CHEBI:190598) is a purine ribonucleoside diphosphate (CHEBI:26396)
IUPAC Name 
dilithium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulanylethylamino)propyl]amino]butyl] phosphate
Manual XrefsDatabases
29272002ChemSpider