CHEBI:209234 - Heptemerone B

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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 Heptemerone B
ChEBI ID CHEBI:209234
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H34O6
Net Charge 0
Average Mass 418.530
Monoisotopic Mass 418.23554
InChI InChI=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
InChIKey WMVJIPZZKUYCOU-DREMNZCRSA-N
SMILES O=C1[C@H](OC(=O)C)[C@H](C(C)C)[C@@]2([C@H]1[C@H]3OCC4=C3[C@](CC[C@@H]4OC(=O)C)(C)CC2)C
Metabolite of Species Details
Coprinellus heptemerus (NCBI:txid71708) See: DOI
ChEBI Ontology
Outgoing 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 Xref Database
9410505 ChemSpider
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