CHEBI:226661 - 3-ketobrabetaicicene 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 3-ketobrabetaicicene W
ChEBI ID CHEBI:226661
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C19H28O3
Net Charge 0
Average Mass 304.430
Monoisotopic Mass 304.20384
InChI InChI=1S/C19H28O3/c1-10(2)13-7-18(22)19(4)9-14-12(5-6-16(14)20)11(3)17(21)8-15(13)19/h9-12,17-18,21-22H,5-8H2,1-4H3/b14-9+/t11-,12+,17+,18+,19-/m1/s1
InChIKey REIQWPKGKQCJQP-GYZZMXINSA-N
SMILES O=C1C2=C[C@@]3(C(=C(C(C)C)C[C@@H]3O)C[C@@H]([C@@H]([C@@H]2CC1)C)O)C
Metabolite of Species Details
Alternaria brassicicola (NCBI:txid29001) See: PubMed
ChEBI Ontology
Outgoing 3-ketobrabetaicicene W (CHEBI:226661) is a secondary alcohol (CHEBI:35681)
IUPAC Name
(1R,2E,7S,8R,9S,14S)-9,14-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one