EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:208667 - Pestalotheol E

ChEBI IDCHEBI:208667
ChEBI NamePestalotheol E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H26O4
Net Charge0
Average Mass294.391
Monoisotopic Mass294.18311
SMILESCC1(C)CC(=O)C2=C(C[C@@H]3C[C@H](C(C)(C)O)C[C@H]3[C@H]2O)O1
InChIInChI=1S/C17H26O4/c1-16(2)8-12(18)14-13(21-16)6-9-5-10(17(3,4)20)7-11(9)15(14)19/h9-11,15,19-20H,5-8H2,1-4H3/t9-,10-,11+,15+/m0/s1
InChIKeyKPAAKVUQSIYCFB-KIGUWFBYSA-N
ChEBI Ontology
Outgoing Relation(s)
Pestalotheol E (CHEBI:208667) is a pyranone (CHEBI:37963)
IUPAC Name 
(5R,5aR,7S,8aS)-5-hydroxy-7-(2-hydroxypropan-2-yl)-2,2-dimethyl-3,5,5a,6,7,8,8a,9-octahydrocyclopenta[g]chromen-4-one
Manual XrefsDatabases
78438455ChemSpider