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CHEBI:227876 - Pestalochromone A

ChEBI IDCHEBI:227876
ChEBI NamePestalochromone A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC12H17ClO5
Net Charge0
Average Mass276.716
Monoisotopic Mass276.07645
SMILESCO[C@H]1C2=C(OC(C)(C)CC2=O)[C@@H](Cl)[C@H](O)[C@H]1O
InChIInChI=1S/C12H17ClO5/c1-12(2)4-5(14)6-10(18-12)7(13)8(15)9(16)11(6)17-3/h7-9,11,15-16H,4H2,1-3H3/t7-,8-,9+,11-/m0/s1
InChIKeyDEZSZDHQEFMIGP-CKEKPRIKSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis (ncbitaxon:37840) - DOI (10.1016/j.tet.2012.01.041)
ChEBI Ontology
Outgoing Relation(s)
Pestalochromone A (CHEBI:227876) is a benzopyran (CHEBI:22727)
IUPAC Name 
(5S,6R,7R,8S)-8-chloro-6,7-dihydroxy-5-methoxy-2,2-dimethyl-5,6,7,8-tetrahydro-3H-chromen-4-one
Manual XrefsDatabases
29214645ChemSpider