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CHEBI:228048 - Penicisimpin C

ChEBI IDCHEBI:228048
ChEBI NamePenicisimpin C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC15H18O4
Net Charge0
Average Mass262.305
Monoisotopic Mass262.12051
SMILESCCC/C=C/[C@@H]1Cc2cc(O)c(C)c(O)c2C(=O)O1
InChIInChI=1S/C15H18O4/c1-3-4-5-6-11-7-10-8-12(16)9(2)14(17)13(10)15(18)19-11/h5-6,8,11,16-17H,3-4,7H2,1-2H3/b6-5+/t11-/m1/s1
InChIKeySKCMXYCMEOCGDG-MVIFTORASA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - DOI (10.1016/j.phytol.2016.07.003)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Penicisimpin C (CHEBI:228048) is a hydroxybenzoic acid (CHEBI:24676)
IUPAC Name 
(3S)-6,8-dihydroxy-7-methyl-3-[(E)-pent-1-enyl]-3,4-dihydroisochromen-1-one
Manual XrefsDatabases
60597177ChemSpider