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CHEBI:72675 - (+)-phytocassane E

Default Structure
ChEBI IDCHEBI:72675
ChEBI Name(+)-phytocassane E
Stars
DefinitionA phytocassane that is (+)-phytocassane C in which the hydroxy group at position 3 has been oxidised to the give corresponding ketone.
Last Modified11 January 2018
SubmitterSteve
DownloadsMolfile
FormulaC20H28O3
Net Charge0
Average Mass316.441
Monoisotopic Mass316.20384
SMILES[H][C@@]12C(=O)C=C(C=C)[C@@H](C)[C@@]1([H])CC[C@]1([H])C(C)(C)C(=O)C[C@H](O)[C@@]21C
InChIInChI=1S/C20H28O3/c1-6-12-9-14(21)18-13(11(12)2)7-8-15-19(3,4)16(22)10-17(23)20(15,18)5/h6,9,11,13,15,17-18,23H,1,7-8,10H2,2-5H3/t11-,13-,15-,17+,18+,20+/m1/s1
InChIKeyMMRGGLJWHXYKLZ-NEYRYYQWSA-N
Roles Classification
Biological Roles:
antifungal agent  An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
phytoalexin  A toxin made by a plant that acts against an organism attacking it.
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
(+)-phytocassane E (CHEBI:72675) is a diketone (CHEBI:46640)
(+)-phytocassane E (CHEBI:72675) is a phytocassane (CHEBI:139395)
IUPAC Name 
1α-hydroxy-14β-methyl-13-vinyl-5β,8α,9β,10α-podocarp-12-ene-3,11-dione
Synonyms  Source
(1α,5β,8α,9β,10α,14β)-1-hydroxy-14-methyl-13-vinylpodocarp-12-ene-3,11-dioneIUPAC
(4S,4aR,4bR,8S,8aR,10aS)-4-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dioneIUPAC
(4S,4aR,4bR,8S,8aR,10aS)-7-ethenyl-4-hydroxy-1,1,4a,8-tetramethyl-1,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-2,5-dioneIUPAC
ent-1β-hydroxy-12,15-cassadiene-3,11-dioneChEBI
phytocassane EChEBI
Citations