CHEBI:215715 - Brabetaicicene W

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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 Brabetaicicene W
ChEBI ID CHEBI:215715
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H36O4
Net Charge 0
Average Mass 364.526
Monoisotopic Mass 364.26136
InChI InChI=1S/C22H36O4/c1-13(2)16-9-20(24)21(4)11-18-15(14(3)19(23)10-17(16)21)7-8-22(18,26-6)12-25-5/h11,13-15,19-20,23-24H,7-10,12H2,1-6H3/t14-,15+,19+,20+,21-,22+/m1/s1
InChIKey HWCZSAJXKSHKFY-PGVONUBFSA-N
SMILES O([C@]1(C2=C[C@@]3(C(=C(C(C)C)C[C@@H]3O)C[C@@H]([C@@H]([C@@H]2CC1)C)O)C)COC)C
Metabolite of Species Details
Alternaria brassicicola (NCBI:txid29001) See: PubMed
ChEBI Ontology
Outgoing Brabetaicicene W (CHEBI:215715) is a diterpenoid (CHEBI:23849)
IUPAC Name
(3R,4S,9S,10R,11S,14R)-14-methoxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-diene-4,9-diol