CHEBI:205408 - Brabetaicicene D

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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 D
ChEBI ID CHEBI:205408
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H30O5
Net Charge 0
Average Mass 362.466
Monoisotopic Mass 362.20932
InChI InChI=1S/C21H30O5/c1-11(2)18-15-8-17(22)12(3)14-6-7-20(24,10-26-5)16(14)9-21(15,25)13(4)19(18)23/h9,11-12,14,17,22,24-25H,4,6-8,10H2,1-3,5H3/b16-9+/t12-,14+,17+,20+,21-/m1/s1
InChIKey WRNBXNJPKBYCIY-PIUVDJDPSA-N
SMILES O=C1C(=C)[C@]2(O)C=C3[C@](O)(CC[C@H]3[C@H]([C@H](CC2=C1C(C)C)O)C)COC
Metabolite of Species Details
Alternaria brassicicola (NCBI:txid29001) See: DOI
ChEBI Ontology
Outgoing Brabetaicicene D (CHEBI:205408) is a diterpenoid (CHEBI:23849)
IUPAC Name
(1E,3S,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
Manual Xref Database
78440217 ChemSpider
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