EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:209737 - Pestalotheol Q

ChEBI IDCHEBI:209737
ChEBI NamePestalotheol Q
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H26O7
Net Charge0
Average Mass354.399
Monoisotopic Mass354.16785
SMILESCC(=O)O[C@H]1C2=C(C[C@@H]3O[C@@H](C(C)(C)O)C[C@]31O)C(=O)CC(C)(C)O2
InChIInChI=1S/C18H26O7/c1-9(19)23-15-14-10(11(20)7-16(2,3)25-14)6-12-18(15,22)8-13(24-12)17(4,5)21/h12-13,15,21-22H,6-8H2,1-5H3/t12-,13+,15-,18-/m0/s1
InChIKeyVJDIAYIMKMGCMZ-HRJSJKBJSA-N
Species of MetaboliteComponentSourceComments
Pseudopestalotiopsis theae (ncbitaxon:218556) - PubMed (32102178)
ChEBI Ontology
Outgoing Relation(s)
Pestalotheol Q (CHEBI:209737) is a pyranone (CHEBI:37963)
IUPAC Name 
[(2R,3aS,4R,9aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-8-oxo-2,3,4,7,9,9a-hexahydrouro[2,3-g]chromen-4-yl] acetate
Manual XrefsDatabases
81407937ChemSpider