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CHEBI:65338 - 2'-(5''-phosphoribosyl)-3'-dephospho-CoA

ChEBI IDCHEBI:65338
ChEBI Name2'-(5''-phosphoribosyl)-3'-dephospho-CoA
Stars
DefinitionAn adenosine 5'-phosphate derivative that has the structure of coenzyme A dephosphorylated at C-3' and with a 5''-phospho-D-ribosyl substituent at C-2'.
Last Modified27 July 2012
Submitternamrata
DownloadsMolfile
FormulaC26H44N7O20P3S
Net Charge0
Average Mass899.656
Monoisotopic Mass899.15747
SMILESCC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)NCCS
InChIInChI=1S/C26H44N7O20P3S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-57)9-49-56(45,46)53-55(43,44)48-8-13-17(36)19(24(50-13)33-11-32-15-21(27)30-10-31-22(15)33)52-25-18(37)16(35)12(51-25)7-47-54(40,41)42/h10-13,16-20,24-25,35-38,57H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t12-,13-,16-,17-,18-,19-,20+,24-,25+/m1/s1
InChIKeyQPIDRKLSWXSKDV-JIRKQKIOSA-N
ChEBI Ontology
Outgoing Relation(s)
2'-(5''-phosphoribosyl)-3'-dephospho-CoA (CHEBI:65338) has functional parent coenzyme A (CHEBI:15346)
2'-(5''-phosphoribosyl)-3'-dephospho-CoA (CHEBI:65338) is a adenosine 5'-phosphate (CHEBI:37096)
2'-(5''-phosphoribosyl)-3'-dephospho-CoA (CHEBI:65338) is conjugate acid of 2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4−) (CHEBI:65332)
Incoming Relation(s)
2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4−) (CHEBI:65332) is conjugate base of 2'-(5''-phosphoribosyl)-3'-dephospho-CoA (CHEBI:65338)
IUPAC Name 
2'-(5-phospho-D-ribofuranosyl)adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}