CHEBI:215696 - Brabetaicicene S

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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 S
ChEBI ID CHEBI:215696
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H32O5
Net Charge 0
Average Mass 364.482
Monoisotopic Mass 364.22497
InChI InChI=1S/C21H32O5/c1-11(2)17-14-8-16(22)12(3)13-6-7-21(25,10-26-5)15(13)9-20(14,4)19(24)18(17)23/h9,11-13,16,19,22,24-25H,6-8,10H2,1-5H3/t12-,13+,16+,19+,20-,21+/m1/s1
InChIKey XZWYSCRACMMLEU-BLDMZURZSA-N
SMILES O=C1C(=C2C[C@H](O)[C@H](C)[C@H]3C(=C[C@]2([C@H]1O)C)[C@](O)(CC3)COC)C(C)C
Metabolite of Species Details
Alternaria brassicicola (NCBI:txid29001) See: PubMed
ChEBI Ontology
Outgoing Brabetaicicene S (CHEBI:215696) is a diterpenoid (CHEBI:23849)
IUPAC Name
(3R,4R,9S,10R,11S,14R)-4,9,14-trihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one