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CHEBI:208194 - Vaccinol E

ChEBI IDCHEBI:208194
ChEBI NameVaccinol E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H22O5
Net Charge0
Average Mass306.358
Monoisotopic Mass306.14672
SMILESCC(C)=CCc1ccc(O)c2c1[C@@H](O)C[C@H]([C@@H](C)O)OC2=O
InChIInChI=1S/C17H22O5/c1-9(2)4-5-11-6-7-12(19)16-15(11)13(20)8-14(10(3)18)22-17(16)21/h4,6-7,10,13-14,18-20H,5,8H2,1-3H3/t10-,13+,14-/m1/s1
InChIKeyCEGDGMVESFOELX-DDTOSNHZSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis (ncbitaxon:37840) - DOI (10.1016/j.tet.2014.10.056)
ChEBI Ontology
Outgoing Relation(s)
Vaccinol E (CHEBI:208194) is a oxacycle (CHEBI:38104)
IUPAC Name 
(3R,5S)-5,9-dihydroxy-3-[(1R)-1-hydroxyethyl]-6-(3-methylbut-2-enyl)-4,5-dihydro-3H-2-benzoxepin-1-one
Manual XrefsDatabases
78438442ChemSpider