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CHEBI:212477 - Pestaloisocoumarin A

ChEBI IDCHEBI:212477
ChEBI NamePestaloisocoumarin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC12H14O5
Net Charge0
Average Mass238.239
Monoisotopic Mass238.08412
SMILESCc1ccc2c(c1O)C(=O)O[C@H](C)[C@@]2(O)CO
InChIInChI=1S/C12H14O5/c1-6-3-4-8-9(10(6)14)11(15)17-7(2)12(8,16)5-13/h3-4,7,13-14,16H,5H2,1-2H3/t7-,12+/m1/s1
InChIKeyNFQNYKCPTRUPNO-KRTXAFLBSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis heterocornis (ncbitaxon:285113) - PubMed (28335391)
ChEBI Ontology
Outgoing Relation(s)
Pestaloisocoumarin A (CHEBI:212477) is a 2-benzopyran (CHEBI:38444)
IUPAC Name 
(3R,4S)-4,8-dihydroxy-4-(hydroxymethyl)-3,7-dimethyl-3H-isochromen-1-one
Manual XrefsDatabases
61362061ChemSpider