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CHEBI:217641 - Psoralenone

ChEBI IDCHEBI:217641
ChEBI NamePsoralenone
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SubmitterMetaboLights
DownloadsMolfile
FormulaC22H22O6
Net Charge0
Average Mass382.412
Monoisotopic Mass382.14164
SMILESCOc1cc2occ(-c3ccc4c(c3)C[C@H](O)C(C)(C)O4)c(=O)c2cc1OC
InChIInChI=1S/C22H22O6/c1-22(2)20(23)8-13-7-12(5-6-16(13)28-22)15-11-27-17-10-19(26-4)18(25-3)9-14(17)21(15)24/h5-7,9-11,20,23H,8H2,1-4H3/t20-/m0/s1
InChIKeyYMTVENHSBIVSQX-FQEVSTJZSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (32434451)
ChEBI Ontology
Outgoing Relation(s)
Psoralenone (CHEBI:217641) is a isoflavonoid (CHEBI:50753)
IUPAC Name 
3-[(3S)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-6,7-dimethoxychromen-4-one