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CHEBI:65343 - acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA

ChEBI IDCHEBI:65343
ChEBI Nameacetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA
Stars
DefinitionAn adenosine 5'-phosphate derivative that has the structure of acetyl-coenzyme A dephosphorylated at C-3' and with a 5''-phospho-D-ribosyl substituent at C-2'.
Last Modified27 July 2012
Submitternamrata
DownloadsMolfile
FormulaC28H46N7O21P3S
Net Charge0
Average Mass941.693
Monoisotopic Mass941.16803
SMILESCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
InChIInChI=1S/C28H46N7O21P3S/c1-13(36)60-7-6-30-16(37)4-5-31-25(42)22(41)28(2,3)10-52-59(48,49)56-58(46,47)51-9-15-19(39)21(26(53-15)35-12-34-17-23(29)32-11-33-24(17)35)55-27-20(40)18(38)14(54-27)8-50-57(43,44)45/h11-12,14-15,18-22,26-27,38-41H,4-10H2,1-3H3,(H,30,37)(H,31,42)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14-,15-,18-,19-,20-,21-,22+,26-,27+/m1/s1
InChIKeyWOVNUYQNJCXFOM-FHTDTEFWSA-N
ChEBI Ontology
Outgoing Relation(s)
acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA (CHEBI:65343) has functional parent acetyl-CoA (CHEBI:15351)
acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA (CHEBI:65343) is a adenosine 5'-phosphate (CHEBI:37096)
acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA (CHEBI:65343) is conjugate acid of acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4−) (CHEBI:65336)
Incoming Relation(s)
acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4−) (CHEBI:65336) is conjugate base of acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA (CHEBI:65343)
IUPAC Name 
2'-(5-phospho-D-ribofuranosyl)adenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)
Synonym  Source
acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-coenzyme AChEBI