CHEBI:190598 - 3'-Dephosphocoenzyme A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3'-Dephosphocoenzyme A
ChEBI ID CHEBI:190598
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H33N7O13P2S.Li.Li
Net Charge 0
Average Mass 699.420
Monoisotopic Mass 699.16524
InChI InChI=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
InChIKey NCHDIOYYNQSVFI-PYNNHSTLSA-L
SMILES SCCNC(=O)CCNC(=O)C(O)C(COP(OP(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1O)([O-])=O)([O-])=O)(C)C.[Li+].[Li+]
Metabolite of Species Details
Rattus norvegicus (NCBI:txid10116) Found in liver (BTO:0000759). See: MetaboLights Study
Roles Classification
Biological Role(s): mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
(via nucleoside 5'-diphosphate )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xref Database
29272002 ChemSpider
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