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CHEBI:197959 - Myrothecol B

ChEBI IDCHEBI:197959
ChEBI NameMyrothecol B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H32O5
Net Charge0
Average Mass376.493
Monoisotopic Mass376.22497
SMILESC=C1CC[C@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1C[C@]12O[C@H]1[C@H](O)C(CO)=CC2=O
InChIInChI=1S/C22H32O5/c1-13-5-6-16-20(2,12-24)7-4-8-21(16,3)15(13)10-22-17(25)9-14(11-23)18(26)19(22)27-22/h9,15-16,18-19,23-24,26H,1,4-8,10-12H2,2-3H3/t15-,16-,18+,19-,20-,21+,22+/m0/s1
InChIKeyVUZUKTHJOMFUTI-GYMWMDBQSA-N
Species of MetaboliteComponentSourceComments
Myrotheciumspecies SC0265 (ncbitaxon:1539900) - PubMed (25089733)
ChEBI Ontology
Outgoing Relation(s)
Myrothecol B (CHEBI:197959) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
(1S,5R,6S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
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34501413ChemSpider