CHEBI:197787 - Brabetaicicene E

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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 E
ChEBI ID CHEBI:197787
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C23H34O7
Net Charge 0
Average Mass 422.518
Monoisotopic Mass 422.23045
InChI InChI=1S/C23H34O7/c1-12(2)19-16-9-18(25)13(3)15-7-8-22(27,11-29-6)17(15)10-23(16,28)21(5,20(19)26)30-14(4)24/h10,12-13,15,18,25,27-28H,7-9,11H2,1-6H3/b17-10+/t13-,15+,18+,21+,22+,23+/m1/s1
InChIKey BXZRFNRVGCBGTM-ZXHYCMTBSA-N
SMILES O=C1C(=C2C[C@H](O)[C@H](C)[C@H]3C(=C[C@]2([C@]1(OC(=O)C)C)O)[C@](O)(CC3)COC)C(C)C
Metabolite of Species Details
Alternaria brassicicola (NCBI:txid29001) See: DOI
ChEBI Ontology
Outgoing Brabetaicicene E (CHEBI:197787) is a diterpenoid (CHEBI:23849)
IUPAC Name
[(1E,3S,4R,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-5-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate
Manual Xref Database
78439983 ChemSpider
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