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CHEBI:76526 - 6-oxocyclohex-1-ene-1-carbonyl-CoA(4−)

Default Structure
ChEBI IDCHEBI:76526
ChEBI Name6-oxocyclohex-1-ene-1-carbonyl-CoA(4−)
Stars
ASCII Name6-oxocyclohex-1-ene-1-carbonyl-CoA(4-)
DefinitionAn acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of 6-oxocyclohex-1-ene-1-carbonyl-CoA; major species at pH 7.3.
Last Modified8 January 2014
SubmitterKAX
DownloadsMolfile
FormulaC28H38N7O18P3S
Net Charge-4
Average Mass885.632
Monoisotopic Mass885.12288
SMILESCC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1=O
InChIInChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,17,20-22,26,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-4/t17-,20-,21-,22+,26-/m1/s1
InChIKeyQFOMSXVUILWRSA-TYHXJLICSA-J
ChEBI Ontology
Outgoing Relation(s)
6-oxocyclohex-1-ene-1-carbonyl-CoA(4−) (CHEBI:76526) is a acyl-CoA(4−) (CHEBI:58342)
6-oxocyclohex-1-ene-1-carbonyl-CoA(4−) (CHEBI:76526) is conjugate base of 6-oxocyclohex-1-ene-1-carbonyl-CoA (CHEBI:28168)
Incoming Relation(s)
6-oxocyclohex-1-ene-1-carbonyl-CoA (CHEBI:28168) is conjugate acid of 6-oxocyclohex-1-ene-1-carbonyl-CoA(4−) (CHEBI:76526)
UniProt Name  Source
6-oxocyclohex-1-ene-1-carbonyl-CoAUniProt
Manual XrefsDatabases
6-OXOCYCLOHEX-1-ENE-1-CARBONYL-COAMetaCyc
Citations