EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:199535 - Pestalrone B

Default Structure
ChEBI IDCHEBI:199535
ChEBI NamePestalrone B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC11H18O4
Net Charge0
Average Mass214.261
Monoisotopic Mass214.12051
SMILESCCCCC[C@@]1(OC)C[C@H]2O[C@H]2C(=O)O1
InChIInChI=1S/C11H18O4/c1-3-4-5-6-11(13-2)7-8-9(14-8)10(12)15-11/h8-9H,3-7H2,1-2H3/t8-,9-,11+/m1/s1
InChIKeyNINCXQRSQVSCLG-KKZNHRDASA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis karstenii (ncbitaxon:285112) - PubMed (22805506)
ChEBI Ontology
Outgoing Relation(s)
Pestalrone B (CHEBI:199535) is a oxacycle (CHEBI:38104)
IUPAC Name 
(1R,4S,6R)-4-methoxy-4-pentyl-3,7-dioxabicyclo[4.1.0]heptan-2-one
Manual XrefsDatabases
78439605ChemSpider