EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:209569 - Phomopsiketone E

ChEBI IDCHEBI:209569
ChEBI NamePhomopsiketone E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H30O5
Net Charge0
Average Mass326.433
Monoisotopic Mass326.20932
SMILESCCCCOCCO[C@H]1O[C@@H](CCC)CC2=C1[C@H](O)CCC2=O
InChIInChI=1S/C18H30O5/c1-3-5-9-21-10-11-22-18-17-14(12-13(23-18)6-4-2)15(19)7-8-16(17)20/h13,16,18,20H,3-12H2,1-2H3/t13-,16+,18-/m0/s1
InChIKeyZZTPZTUPTGWCBZ-XCRHUMRWSA-N
Species of MetaboliteComponentSourceComments
Letendraea (ncbitaxon:147565) - PubMed (31878313)
ChEBI Ontology
Outgoing Relation(s)
Phomopsiketone E (CHEBI:209569) is a benzopyran (CHEBI:22727)
IUPAC Name 
(1S,3S,8R)-1-(2-butoxyethoxy)-8-hydroxy-3-propyl-1,3,4,6,7,8-hexahydroisochromen-5-one
Manual XrefsDatabases
81367016ChemSpider