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CHEBI:209766 - Pestalotheol I

ChEBI IDCHEBI:209766
ChEBI NamePestalotheol I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H24O5
Net Charge0
Average Mass296.363
Monoisotopic Mass296.16237
SMILESCC(C)=CC(=O)C1=C[C@H](O)[C@]2(O)C[C@H](C(C)(C)O)O[C@H]2C1
InChIInChI=1S/C16H24O5/c1-9(2)5-11(17)10-6-12(18)16(20)8-14(15(3,4)19)21-13(16)7-10/h5-6,12-14,18-20H,7-8H2,1-4H3/t12-,13-,14+,16+/m0/s1
InChIKeyVLKFKGJJMGLYDL-TTZDDIAXSA-N
Species of MetaboliteComponentSourceComments
Pseudopestalotiopsis theae (ncbitaxon:218556) - PubMed (32102178)
ChEBI Ontology
Outgoing Relation(s)
Pestalotheol I (CHEBI:209766) is a benzofurans (CHEBI:35259)
IUPAC Name 
1-[(2R,3aR,4S,7aS)-3a,4-dihydroxy-2-(2-hydroxypropan-2-yl)-3,4,7,7a-tetrahydro-2H-1-benzouran-6-yl]-3-methylbut-2-en-1-one
Manual XrefsDatabases
81407929ChemSpider