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CHEBI:202597 - Pestalotheol A

ChEBI IDCHEBI:202597
ChEBI NamePestalotheol A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H24O6
Net Charge0
Average Mass312.362
Monoisotopic Mass312.15729
SMILESCC1(C)CC(=O)C2=C(O1)[C@H](O)[C@]1(O)C[C@H](C(C)(C)O)O[C@H]1C2
InChIInChI=1S/C16H24O6/c1-14(2)6-9(17)8-5-10-16(20,13(18)12(8)22-14)7-11(21-10)15(3,4)19/h10-11,13,18-20H,5-7H2,1-4H3/t10-,11+,13-,16-/m0/s1
InChIKeyKHFKITMXZQEMRU-DZJQYVJYSA-N
Species of MetaboliteComponentSourceComments
Pseudopestalotiopsis theae (ncbitaxon:218556) - PubMed (18303847)
ChEBI Ontology
Outgoing Relation(s)
Pestalotheol A (CHEBI:202597) is a pyranone (CHEBI:37963)
IUPAC Name 
(2R,3aR,4R,9aS)-3a,4-dihydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrouro[2,3-g]chromen-8-one
Manual XrefsDatabases
23340761ChemSpider