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CHEBI:225214 - Pestalotheol B

ChEBI IDCHEBI:225214
ChEBI NamePestalotheol B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H24O5
Net Charge0
Average Mass296.363
Monoisotopic Mass296.16237
SMILESCC1(C)CC(=O)C2=C(C[C@]3(O)C[C@H](C(C)(C)O)O[C@H]3C2)O1
InChIInChI=1S/C16H24O5/c1-14(2)6-10(17)9-5-12-16(19,7-11(9)21-14)8-13(20-12)15(3,4)18/h12-13,18-19H,5-8H2,1-4H3/t12-,13+,16-/m0/s1
InChIKeySZJDSGYDVCCKMU-ZENOOKHLSA-N
Species of MetaboliteComponentSourceComments
Pseudopestalotiopsis theae (ncbitaxon:218556) - PubMed (18303847)
ChEBI Ontology
Outgoing Relation(s)
Pestalotheol B (CHEBI:225214) is a pyranone (CHEBI:37963)
IUPAC Name 
(2R,3aR,9aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrouro[2,3-g]chromen-8-one
Manual XrefsDatabases
23340762ChemSpider