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CHEBI:227633 - Penicilliumolide A

ChEBI IDCHEBI:227633
ChEBI NamePenicilliumolide A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC19H17ClO9
Net Charge0
Average Mass424.789
Monoisotopic Mass424.05611
SMILESCOC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)[C@@]12C[C@@H](O)C(=O)O2
InChIInChI=1S/C19H17ClO9/c1-18(25)12-8-4-7(26-2)5-9(21)11(8)17(24)28-14(12)19(15(27-3)13(18)20)6-10(22)16(23)29-19/h4-5,10,21-22,25H,6H2,1-3H3/t10-,18-,19+/m1/s1
InChIKeyKNYGDISNVVNONB-APTHUUICSA-N
Species of MetaboliteComponentSourceComments
Penicillium chermesinum (ncbitaxon:63820) - DOI (10.1039/c5ra13735g)
ChEBI Ontology
Outgoing Relation(s)
Penicilliumolide A (CHEBI:227633) is a isocoumarins (CHEBI:38758)
IUPAC Name 
(1R,3'R,4S)-2-chloro-1,3',7-trihydroxy-3,9-dimethoxy-1-methylspiro[benzo[c]chromene-4,5'-oxolane]-2',6-dione
Manual XrefsDatabases
40256867ChemSpider