CHEBI:62619 - 3-oxooctanoyl-CoA(4−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-oxooctanoyl-CoA(4−)
ChEBI ID CHEBI:62619
ChEBI ASCII Name 3-oxooctanoyl-CoA(4-)
Definition An acyl-CoA(4−) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxooctanoyl-CoA; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Eugeni Belda
Supplier Information
Download Molfile XML SDF
Formula C29H44N7O18P3S
Net Charge -4
Average Mass 903.68200
Monoisotopic Mass 903.168
InChI InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t18-,22-,23-,24+,28-/m1/s1
InChIKey WPIVBCGRGVNDDT-CECATXLMSA-J
SMILES CCCCCC(=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-oxooctanoyl-CoA(4−) (CHEBI:62619) is a 3-oxo-fatty acyl-CoA(4−) (CHEBI:57347)
3-oxooctanoyl-CoA(4−) (CHEBI:62619) is conjugate base of 3-oxooctanoyl-CoA (CHEBI:28264)
Incoming 3-oxooctanoyl-CoA (CHEBI:28264) is conjugate acid of 3-oxooctanoyl-CoA(4−) (CHEBI:62619)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxooctanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
Synonyms Sources
3-ketooctanoyl-CoA(4−) SUBMITTER
3-oxooctanoyl-CoA UniProt
Database Link Database
CPD0-2106 MetaCyc
View more database links
Last Modified
10 March 2014