CHEBI:223648 - Trichodermanone 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 Trichodermanone B
ChEBI ID CHEBI:223648
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H28O8
Net Charge 0
Average Mass 408.447
Monoisotopic Mass 408.17842
InChI InChI=1S/C21H28O8/c1-5-6-7-8-12(23)14-15-19(3,26)17(25)18(2,16(14)24)13-9-20(10-22,28-4)29-11-21(13,15)27/h5-8,13,15,22-23,26-27H,9-11H2,1-4H3/b6-5+,8-7+,14-12-/t13-,15+,18-,19+,20+,21+/m1/s1
InChIKey YNIAATPACSDVQQ-DUCKNNKGSA-N
SMILES O=C1/C(=C(\O)/C=C/C=C/C)/[C@@H]2[C@]3(O)CO[C@](C[C@@H]3[C@]1(C(=O)[C@]2(O)C)C)(OC)CO
Metabolite of Species Details
Trichodermaspecies (NCBI:txid1715253) See: DOI
ChEBI Ontology
Outgoing Trichodermanone B (CHEBI:223648) is a ketal (CHEBI:59777)
IUPAC Name
(1R,2S,5S,7R,8R,10S,11Z)-2,10-dihydroxy-11-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-5-(hydroxymethyl)-5-methoxy-8,10-dimethyl-4-oxatricyclo[6.2.2.02,7]dodecane-9,12-dione
Manual Xref Database
17625175 ChemSpider
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