CHEBI:223761 - Brabetaicicene A

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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 A
ChEBI ID CHEBI:223761
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H32O4
Net Charge 0
Average Mass 348.483
Monoisotopic Mass 348.23006
InChI InChI=1S/C21H32O4/c1-12(2)19-15-8-17(22)13(3)14-6-7-21(24,11-25-5)16(14)9-20(15,4)10-18(19)23/h9,12-14,17,22,24H,6-8,10-11H2,1-5H3/b16-9+/t13-,14+,17+,20+,21+/m1/s1
InChIKey UFGRMUDXNJXKQF-BCAUTJFVSA-N
SMILES O=C1C(=C2C[C@H](O)[C@H](C)[C@H]3C(=C[C@]2(C1)C)[C@](O)(CC3)COC)C(C)C
Metabolite of Species Details
Alternaria brassicicola (NCBI:txid29001) See: DOI
ChEBI Ontology
Outgoing Brabetaicicene A (CHEBI:223761) is a diterpenoid (CHEBI:23849)
IUPAC Name
(1E,3R,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
Manual Xref Database
78440426 ChemSpider
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