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

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ChEBI Name 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA(4−) ChEBI ID CHEBI:76527 ChEBI ASCII Name 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA(4-) Definition A 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. Stars This entity has been manually annotated by the ChEBI Team. Submitter KAX Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C28H40N7O19P3S Net Charge -4 Average Mass 903.63900 Monoisotopic Mass 903.13345 InChI InChI=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 InChIKey XUJOIUADEGVEIA-SOAMHPODSA-J SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(O)CCCC1=O ChEBI Ontology Outgoing 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 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} Synonyms Sources 2-hydroxy-6-oxocyclohexane-1-carbonyl-CoA UniProt 2-hydroxy-6-oxocyclohexane-1-carbonyl-coenzyme A(4−) ChEBI Manual Xref Database CPD-15900 MetaCyc View more database links Citation Type Source 10406950 PubMed citation SUBMITTER Last Modified 17 February 2014