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CHEBI:209234 - Heptemerone B

ChEBI IDCHEBI:209234
ChEBI NameHeptemerone B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC24H34O6
Net Charge0
Average Mass418.530
Monoisotopic Mass418.23554
SMILESCC(=O)O[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@H](C(=O)[C@H](OC(C)=O)[C@@H]3C(C)C)[C@H]3OCC1=C32
InChIInChI=1S/C24H34O6/c1-12(2)17-22(30-14(4)26)20(27)19-21-18-15(11-28-21)16(29-13(3)25)7-8-23(18,5)9-10-24(17,19)6/h12,16-17,19,21-22H,7-11H2,1-6H3/t16-,17-,19+,21-,22+,23-,24+/m0/s1
InChIKeyWMVJIPZZKUYCOU-DREMNZCRSA-N
Species of MetaboliteComponentSourceComments
Coprinellus heptemerus (ncbitaxon:71708) - DOI (10.1016/j.tet.2005.07.090)
ChEBI Ontology
Outgoing Relation(s)
Heptemerone B (CHEBI:209234) is a carboxylic ester (CHEBI:33308)
Heptemerone B (CHEBI:209234) is a ketone (CHEBI:17087)
IUPAC Name 
[(1R,2S,4R,5R,6R,9R,12S)-4-acetyloxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-12-yl] acetate
Manual XrefsDatabases
9410505ChemSpider