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CHEBI:28168 - 6-oxocyclohex-1-ene-1-carbonyl-CoA

ChEBI IDCHEBI:28168
ChEBI Name6-oxocyclohex-1-ene-1-carbonyl-CoA
Stars
DefinitionA 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 6-oxocyclohex-1-ene-1-carboxylic acid.
Secondary ChEBI IDsCHEBI:2206, CHEBI:20737
Last Modified3 August 2014
DownloadsMolfile
FormulaC28H42N7O18P3S
Net Charge0
Average Mass889.664
Monoisotopic Mass889.15199
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)/t17-,20-,21-,22+,26-/m1/s1
InChIKeyQFOMSXVUILWRSA-TYHXJLICSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
6-oxocyclohex-1-ene-1-carbonyl-CoA (CHEBI:28168) has functional parent coenzyme A (CHEBI:15346)
6-oxocyclohex-1-ene-1-carbonyl-CoA (CHEBI:28168) is a 3-oxo-fatty acyl-CoA (CHEBI:15489)
6-oxocyclohex-1-ene-1-carbonyl-CoA (CHEBI:28168) is conjugate acid of 6-oxocyclohex-1-ene-1-carbonyl-CoA(4−) (CHEBI:76526)
Incoming Relation(s)
6-oxocyclohex-1-ene-1-carbonyl-CoA(4−) (CHEBI:76526) is conjugate base of 6-oxocyclohex-1-ene-1-carbonyl-CoA (CHEBI:28168)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(6-oxocyclohex-1-ene-1-carbonyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
Synonyms  Source
6-Ketoxycyclohex-1-ene-1-carboxyl-CoAKEGG COMPOUND
6-ketocyclohex-1-ene-1-carbonyl-coenzyme AChEBI
6-oxocyclohex-1-ene-1-carbonyl-coenzyme AChEBI
Manual XrefsDatabases
C09821KEGG COMPOUND