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CHEBI:203028 - Myrothecol E

ChEBI IDCHEBI:203028
ChEBI NameMyrothecol E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H34O6
Net Charge0
Average Mass418.530
Monoisotopic Mass418.23554
SMILESC=C1CC[C@H]2[C@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1C[C@@]12O[C@@H]1[C@@H](O)C(CO)=CC2=O
InChIInChI=1S/C24H34O6/c1-14-6-7-18-22(3,13-29-15(2)26)8-5-9-23(18,4)17(14)11-24-19(27)10-16(12-25)20(28)21(24)30-24/h10,17-18,20-21,25,28H,1,5-9,11-13H2,2-4H3/t17-,18-,20-,21+,22-,23+,24-/m0/s1
InChIKeyRNYUTVWIONIUFX-DXRILCQASA-N
Species of MetaboliteComponentSourceComments
Myrotheciumspecies SC0265 (ncbitaxon:1539900) - PubMed (25089733)
ChEBI Ontology
Outgoing Relation(s)
Myrothecol E (CHEBI:203028) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
[(1R,4aR,5S,8aR)-5-[[(1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
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