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CHEBI:223657 - Peniciisocoumarin C

ChEBI IDCHEBI:223657
ChEBI NamePeniciisocoumarin C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC13H16O5
Net Charge0
Average Mass252.266
Monoisotopic Mass252.09977
SMILESCOc1ccc2c(c1O)C(=O)O[C@H](CCCO)C2
InChIInChI=1S/C13H16O5/c1-17-10-5-4-8-7-9(3-2-6-14)18-13(16)11(8)12(10)15/h4-5,9,14-15H,2-3,6-7H2,1H3/t9-/m1/s1
InChIKeyBHPDWUVFBJBXEQ-SECBINFHSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (30990038)
ChEBI Ontology
Outgoing Relation(s)
Peniciisocoumarin C (CHEBI:223657) is a 2-benzopyran (CHEBI:38444)
IUPAC Name 
(3R)-8-hydroxy-3-(3-hydroxypropyl)-7-methoxy-3,4-dihydroisochromen-1-one
Manual XrefsDatabases
74832017ChemSpider