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CHEBI:209808 - Pestalotheol L

ChEBI IDCHEBI:209808
ChEBI NamePestalotheol L
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H22O5
Net Charge0
Average Mass294.347
Monoisotopic Mass294.14672
SMILESC=C(C)C#CC1=C[C@@H]2O[C@@H](C(C)(C)O)C[C@]2(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H22O5/c1-9(2)5-6-10-7-11-16(20,14(18)13(10)17)8-12(21-11)15(3,4)19/h7,11-14,17-20H,1,8H2,2-4H3/t11-,12+,13+,14+,16+/m0/s1
InChIKeyFPTQEPFJCZGRIH-UTHRFFRBSA-N
Species of MetaboliteComponentSourceComments
Pseudopestalotiopsis theae (ncbitaxon:218556) - PubMed (32102178)
ChEBI Ontology
Outgoing Relation(s)
Pestalotheol L (CHEBI:209808) is a benzofurans (CHEBI:35259)
IUPAC Name 
(2R,3aS,4R,5R,7aS)-2-(2-hydroxypropan-2-yl)-6-(3-methylbut-3-en-1-ynyl)-3,4,5,7a-tetrahydro-2H-1-benzouran-3a,4,5-triol
Manual XrefsDatabases
81407932ChemSpider