CHEBI:209501 - Brabetaicicene C

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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 C
ChEBI ID CHEBI:209501
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/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-15,18,22,24H,6-7,9-10H2,1-5H3/b17-8+/t12-,13+,14+,15+,18+,21+/m1/s1
InChIKey JYZGDIADQSQUAG-DKLZGWCZSA-N
SMILES O=C1C(=C2C[C@H](O)[C@H](C)[C@H]3C(=C[C@H]2[C@@H]1C)[C@](O)(CC3)COC)C(C)C
Metabolite of Species Details
Alternaria brassicicola (NCBI:txid29001) See: DOI
ChEBI Ontology
Outgoing Brabetaicicene C (CHEBI:209501) is a diterpenoid (CHEBI:23849)
IUPAC Name
(1E,3S,4S,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
Manual Xref Database
78440351 ChemSpider
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