CHEBI:62418 - 3-oxohexanoyl-CoA(4−)

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ChEBI Name 3-oxohexanoyl-CoA(4−)
ChEBI ID CHEBI:62418
ChEBI ASCII Name 3-oxohexanoyl-CoA(4-)
Definition The organophosphate oxoanion that is the tetraanion formed from 3-oxohexanoyl-CoA by loss of two protons from the 5'-diphospho linkage and two protons from the 3'-phospho group; major micropspecies at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Eugeni Belda
Supplier Information
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Formula C27H40N7O18P3S
Net Charge -4
Average Mass 875.62900
Monoisotopic Mass 875.136
InChI InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t16-,20-,21-,22+,26-/m1/s1
InChIKey NFOYYXQAVVYWKV-HDRQGHTBSA-J
SMILES CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
ChEBI Ontology
Outgoing 3-oxohexanoyl-CoA(4−) (CHEBI:62418) is a organophosphate oxoanion (CHEBI:58945)
3-oxohexanoyl-CoA(4−) (CHEBI:62418) is conjugate base of 3-oxohexanoyl-CoA (CHEBI:27648)
Incoming 3-oxohexanoyl-CoA (CHEBI:27648) is conjugate acid of 3-oxohexanoyl-CoA(4−) (CHEBI:62418)
Synonyms Sources
3-Oxohexanoyl-CoA MetaCyc
3-oxohexanoyl-CoA UniProt
K-hexanoyl-CoA MetaCyc
K-hexanoyl-CoA (4−) SUBMITTER
ketohexanoyl-CoA (4−) SUBMITTER
ketohexanoyl-coenzyme-A MetaCyc
Database Link Database
K-HEXANOYL-COA MetaCyc
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Last Modified
02 August 2011