EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:216241 - Vaccinol I

ChEBI IDCHEBI:216241
ChEBI NameVaccinol I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H22O4
Net Charge0
Average Mass290.359
Monoisotopic Mass290.15181
SMILESCC(=O)[C@H](O)C[C@@H]1OCc2c(O)ccc(CC=C(C)C)c21
InChIInChI=1S/C17H22O4/c1-10(2)4-5-12-6-7-14(19)13-9-21-16(17(12)13)8-15(20)11(3)18/h4,6-7,15-16,19-20H,5,8-9H2,1-3H3/t15-,16+/m1/s1
InChIKeyZHPRFHOTZYMSBB-CVEARBPZSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis (ncbitaxon:37840) - DOI (10.1016/j.phytol.2015.02.013)
ChEBI Ontology
Outgoing Relation(s)
Vaccinol I (CHEBI:216241) is a 2-benzofurans (CHEBI:38831)
IUPAC Name 
(3R)-3-hydroxy-4-[(1S)-4-hydroxy-7-(3-methylbut-2-enyl)-1,3-dihydro-2-benzouran-1-yl]butan-2-one
Manual XrefsDatabases
40256758ChemSpider