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CHEBI:209609 - Peniisocoumarin B

ChEBI IDCHEBI:209609
ChEBI NamePeniisocoumarin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC28H24O12
Net Charge0
Average Mass552.488
Monoisotopic Mass552.12678
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@H](c2cc3cc(OC)cc(O)c3c(=O)o2)[C@@H]1c1cc2cc(OC)cc(O)c2c(=O)o1
InChIInChI=1S/C28H24O12/c1-35-13-5-11-7-17(39-27(33)19(11)15(29)9-13)21-22(24(26(32)38-4)23(21)25(31)37-3)18-8-12-6-14(36-2)10-16(30)20(12)28(34)40-18/h5-10,21-24,29-30H,1-4H3/t21-,22+,23-,24+
InChIKeyCVKPNDGDFOIINI-WAPCQROESA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (29792702)
ChEBI Ontology
Outgoing Relation(s)
Peniisocoumarin B (CHEBI:209609) is a isocoumarins (CHEBI:38758)
IUPAC Name 
dimethyl (1S,2R,3R,4S)-3,4-bis(8-hydroxy-6-methoxy-1-oxoisochromen-3-yl)cyclobutane-1,2-dicarboxylate
Manual XrefsDatabases
71048949ChemSpider