Psoralenol (CHEBI:185891)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.

ChEBI Name	Psoralenol

ChEBI ID	CHEBI:185891

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C20H18O5

Net Charge

Average Mass

338.359

Monoisotopic Mass

338.11542

InChI

InChI=1S/C20H18O5/c1-20(2)18(22)8-12-7-11(3-6-16(12)25-20)15-10-24-17-9-13(21)4-5-14(17)19(15)23/h3-7,9-10,18,21-22H,8H2,1-2H3

InChIKey

IPXXMSXJVCGTCG-UHFFFAOYSA-N

SMILES

O1C(C(O)CC2=C1C=CC(=C2)C=3C(=O)C4=C(OC3)C=C(O)C=C4)(C)C

Metabolite of Species	Details
Mus musculus (NCBI:txid10090)	Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study

ChEBI Ontology
Outgoing	Psoralenol (CHEBI:185891) is a isoflavonoid (CHEBI:50753)

IUPAC Name

7-hydroxy-3-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)chromen-4-one