EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:209321 - Pestaloficiol E

ChEBI IDCHEBI:209321
ChEBI NamePestaloficiol E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H26O5
Net Charge0
Average Mass310.390
Monoisotopic Mass310.17802
SMILESCOC(C)(C)[C@@H]1C[C@@]12C1=C(C[C@H](O)[C@@H]2O)C(=O)CC(C)(C)O1
InChIInChI=1S/C17H26O5/c1-15(2)7-11(19)9-6-10(18)13(20)17(14(9)22-15)8-12(17)16(3,4)21-5/h10,12-13,18,20H,6-8H2,1-5H3/t10-,12-,13-,17+/m0/s1
InChIKeyPTEAJHVZALZNSN-HTWFXAOOSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis fici (ncbitaxon:393283) - PubMed (18468908)
ChEBI Ontology
Outgoing Relation(s)
Pestaloficiol E (CHEBI:209321) is a benzopyran (CHEBI:22727)
IUPAC Name 
(2'R,6S,7R,8R)-6,7-dihydroxy-2'-(2-methoxypropan-2-yl)-2,2-dimethylspiro[3,5,6,7-tetrahydrochromene-8,1'-cyclopropane]-4-one
Manual XrefsDatabases
24700817ChemSpider