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CHEBI:76527 - 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA(4−)

ChEBI IDCHEBI:76527
ChEBI Name2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA(4−)
Stars
ASCII Name2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA(4-)
DefinitionA 3-oxo-fatty acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate OH groups of 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA; major species at pH 7.3.
Last Modified17 February 2014
SubmitterKAX
DownloadsMolfile
FormulaC28H40N7O19P3S
Net Charge-4
Average Mass903.647
Monoisotopic Mass903.13345
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)C1C(=O)CCCC1O
InChIInChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-4/t14?,16-,18?,20-,21-,22+,26-/m1/s1
InChIKeyXUJOIUADEGVEIA-SOAMHPODSA-J
ChEBI Ontology
Outgoing Relation(s)
2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA(4−) (CHEBI:76527) is a 3-hydroxy fatty acyl-CoA(4−) (CHEBI:65102)
2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA(4−) (CHEBI:76527) is a 3-oxo-fatty acyl-CoA(4−) (CHEBI:57347)
2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA(4−) (CHEBI:76527) is conjugate base of 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA (CHEBI:28011)
Incoming Relation(s)
2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA (CHEBI:28011) is conjugate acid of 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA(4−) (CHEBI:76527)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(2-hydroxy-6-oxocyclohexane-1-carbonyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] diphosphate}
Synonym  Source
2-hydroxy-6-oxocyclohexane-1-carbonyl-coenzyme A(4−)ChEBI
UniProt Name  Source
2-hydroxy-6-oxocyclohexane-1-carbonyl-CoAUniProt
Manual XrefsDatabases
CPD-15900MetaCyc
Citations