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CHEBI:206737 - Myrothecol D

ChEBI IDCHEBI:206737
ChEBI NameMyrothecol D
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-QINXDYJASA-N
Species of MetaboliteComponentSourceComments
Myrotheciumspecies SC0265 (ncbitaxon:1539900) - PubMed (25089733)
ChEBI Ontology
Outgoing Relation(s)
Myrothecol D (CHEBI:206737) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
[(1R,4aR,5S,8aR)-5-[[(1S,5R,6S)-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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