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CHEBI:226779 - Heptemerone A

Default Structure
ChEBI IDCHEBI:226779
ChEBI NameHeptemerone A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H34O8
Net Charge0
Average Mass462.539
Monoisotopic Mass462.22537
SMILESCOC(=O)[C@H](OC(C)=O)[C@H](C(C)C)[C@@]1(C)CC[C@]2(C)CC[C@H](OC(C)=O)c3coc(c32)C1=O
InChIInChI=1S/C25H34O8/c1-13(2)18(21(23(29)30-7)33-15(4)27)25(6)11-10-24(5)9-8-17(32-14(3)26)16-12-31-20(19(16)24)22(25)28/h12-13,17-18,21H,8-11H2,1-7H3/t17-,18-,21+,24-,25+/m0/s1
InChIKeyDUVKCZPWAMKRGI-KXAAMDFLSA-N
Species of MetaboliteComponentSourceComments
Coprinellus heptemerus (ncbitaxon:71708) - PubMed (16156515)
ChEBI Ontology
Outgoing Relation(s)
Heptemerone A (CHEBI:226779) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
methyl (2R,3R)-2-acetyloxy-3-[(5S,8R,11R)-5-acetyloxy-8,11-dimethyl-12-oxo-2-oxatricyclo[6.4.1.04,13]trideca-1(13),3-dien-11-yl]-4-methylpentanoate
Manual XrefsDatabases
9617459ChemSpider