CHEBI:80514 - 5-Methyl-3-oxo-4-hexenoyl-CoA

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 5-Methyl-3-oxo-4-hexenoyl-CoA
ChEBI ID CHEBI:80514
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C28H44N7O18P3S
Net Charge 0
Average Mass 891.67100
Monoisotopic Mass 891.16764
InChI InChI=1S/C28H44N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,17,21-23,27,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,21-,22-,23?,27-/m1/s1
InChIKey ZFKZVSUJTDSJEY-AXEMQUGESA-N
SMILES CC(C)=CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Source: BioModels - MODEL1507180067 See: PubMed
ChEBI Ontology
Outgoing 5-Methyl-3-oxo-4-hexenoyl-CoA (CHEBI:80514) is a organic molecule (CHEBI:72695)
Manual Xref Database
C16471 KEGG COMPOUND
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Last Modified
27 January 2016