CHEBI:90156 - 2-methylhexanoyl-CoA(4−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 2-methylhexanoyl-CoA(4−)
ChEBI ID CHEBI:90156
ChEBI ASCII Name 2-methylhexanoyl-CoA(4-)
Definition A fatty acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate functions of 2-methylhexanoyl-CoA; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter AnneNiknejad
Supplier Information
Download Molfile XML SDF
Formula C28H44N7O17P3S
Net Charge -4
Average Mass 875.674
Monoisotopic Mass 875.17492
InChI InChI=1S/C28H48N7O17P3S/c1-5-6-7-16(2)27(40)56-11-10-30-18(36)8-9-31-25(39)22(38)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,5-13H2,1-4H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-4/t16?,17-,20-,21-,22+,26-/m1/s1
InChIKey QZBBWKARTWOCMU-CRVKRRNDSA-J
SMILES [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCC)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
ChEBI Ontology
Outgoing 2-methylhexanoyl-CoA(4−) (CHEBI:90156) is a fatty acyl-CoA(4−) (CHEBI:77636)
2-methylhexanoyl-CoA(4−) (CHEBI:90156) is conjugate base of 2-methylhexanoyl-CoA (CHEBI:90224)
Incoming 2-methylhexanoyl-CoA (CHEBI:90224) is conjugate acid of 2-methylhexanoyl-CoA(4−) (CHEBI:90156)
Synonyms Sources
2-methylcaproyl-CoA(4−) SUBMITTER
2-methylcaproyl-coenzyme A(4−) ChEBI
2-methylhexanoyl-CoA UniProt
2-methylhexanoyl-coenzyme A(4−) ChEBI
Citation Waiting for Citations Type Source
7698750 PubMed citation SUBMITTER
Last Modified
06 November 2015