EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:212553 - Jesterone

ChEBI IDCHEBI:212553
ChEBI NameJesterone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC15H20O4
Net Charge0
Average Mass264.321
Monoisotopic Mass264.13616
SMILESC/C=C/C1=C(CO)[C@H](O)[C@H]2O[C@@]2(CC=C(C)C)C1=O
InChIInChI=1S/C15H20O4/c1-4-5-10-11(8-16)12(17)14-15(19-14,13(10)18)7-6-9(2)3/h4-6,12,14,16-17H,7-8H2,1-3H3/b5-4+/t12-,14+,15-/m0/s1
InChIKeyIIGGBGHNVOFBQW-ZQUADUEKSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis jesteri (ncbitaxon:152312) - DOI (10.1016/s0031-9422(01)00021-8)
ChEBI Ontology
Outgoing Relation(s)
Jesterone (CHEBI:212553) is a cyclohexenones (CHEBI:48953)
IUPAC Name 
(1R,5S,6R)-5-hydroxy-4-(hydroxymethyl)-1-(3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-2-one
Manual XrefsDatabases
8691148ChemSpider