3-oxohexanoyl-CoA(4-) (CHEBI:62418)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:62418 - 3-oxohexanoyl-CoA(4−)

Default Structure

Take structure to advanced search

ChEBI ID	CHEBI:62418
ChEBI Name	3-oxohexanoyl-CoA(4−)
Stars
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.
Last Modified	2 August 2011
Submitter	Eugeni Belda
Downloads	Molfile

Formula	C27H40N7O18P3S
Net Charge	-4
Average Mass	875.637
Monoisotopic Mass	875.13853
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](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
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

ChEBI Ontology

Outgoing Relation(s)
	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 Relation(s)
	3-oxohexanoyl-CoA (CHEBI:27648) is conjugate acid of 3-oxohexanoyl-CoA(4−) (CHEBI:62418)

Synonyms	Source
3-Oxohexanoyl-CoA	MetaCyc
ketohexanoyl-CoA (4−)	SUBMITTER
ketohexanoyl-coenzyme-A	MetaCyc
K-hexanoyl-CoA	MetaCyc
K-hexanoyl-CoA (4−)	SUBMITTER

UniProt Name	Source
3-oxohexanoyl-CoA	UniProt

Manual Xrefs	Databases
K-HEXANOYL-COA	MetaCyc