CHEBI:62620 - hexanoyl-CoA(4−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name hexanoyl-CoA(4−)
ChEBI ID CHEBI:62620
ChEBI ASCII Name hexanoyl-CoA(4-)
Definition An acyl-CoA(4−) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of hexanoyl-CoA; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Eugeni Belda
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C27H42N7O17P3S
Net Charge -4
Average Mass 861.64500
Monoisotopic Mass 861.15927
InChI InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/t16-,20-,21-,22+,26-/m1/s1
InChIKey OEXFMSFODMQEPE-HDRQGHTBSA-J
SMILES CCCCCC(=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 hexanoyl-CoA(4−) (CHEBI:62620) is a medium-chain fatty acyl-CoA(4−) (CHEBI:90546)
hexanoyl-CoA(4−) (CHEBI:62620) is a saturated fatty acyl-CoA(4−) (CHEBI:77332)
hexanoyl-CoA(4−) (CHEBI:62620) is conjugate base of hexanoyl-CoA (CHEBI:27540)
Incoming hexanoyl-CoA (CHEBI:27540) is conjugate acid of hexanoyl-CoA(4−) (CHEBI:62620)
IUPAC Name
3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(hexanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} diphosphate)
Synonyms Sources
caproyl-CoA(4−) SUBMITTER
hexanoyl-CoA UniProt
hexanoyl-coenzyme A MetaCyc
Manual Xref Database
HEXANOYL-COA MetaCyc
View more database links
Last Modified
09 December 2015