CHEBI:231675 - 3-oxoisohexanoyl-CoA(4-)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3-oxoisohexanoyl-CoA(4-)
ChEBI ID CHEBI:231675
Definition A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxoisohexanoyl-CoA; major species at pH 7.3.
Stars This entity has been manually annotated by a third party.
Submitter AnneNiknejad
Supplier Information
Download Molfile XML SDF
Formula C27H40N7O18P3S
Net Charge -4
Average Mass 875.630
Monoisotopic Mass 875.13853
InChI InChI=1S/C27H44N7O18P3S/c1-14(2)15(35)9-18(37)56-8-7-29-17(36)5-6-30-25(40)22(39)27(3,4)11-49-55(46,47)52-54(44,45)48-10-16-21(51-53(41,42)43)20(38)26(50-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-14,16,20-22,26,38-39H,5-11H2,1-4H3,(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 NVBSRDSMDMDKDD-HDRQGHTBSA-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(=O)CC(C(C)C)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Metabolite of Species Details
Homo sapiens (NCBI:9606) See: PubMed
ChEBI Ontology
Outgoing 3-oxoisohexanoyl-CoA(4-) (CHEBI:231675) is a (ω−1)-methyl-3-oxo-fatty acyl-CoA(4−) (CHEBI:183086)
3-oxoisohexanoyl-CoA(4-) (CHEBI:231675) is a 3-oxo-fatty acyl-CoA(4−) (CHEBI:57347)
Synonym Source
3-oxo-4-methylpentanoyl-CoA SUBMITTER
Manual Xref Database
HMDB0060130 HMDB accession
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Citation Waiting for Citations Type Source
37084480 PubMed citation SUBMITTER