Isopsoralidin (CHEBI:196360)

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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	Isopsoralidin

ChEBI ID	CHEBI:196360

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

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C20H16O5

Net Charge

Average Mass

336.343

Monoisotopic Mass

336.09977

InChI

InChI=1S/C20H16O5/c1-20(2)6-5-10-7-13-16(9-14(10)25-20)24-19(22)17-12-4-3-11(21)8-15(12)23-18(13)17/h3-4,7-9,21H,5-6H2,1-2H3

InChIKey

JWCDJOWFOVBBCP-UHFFFAOYSA-N

SMILES

O1C(CCC=2C1=CC=3OC(=O)C4=C(OC5=C4C=CC(O)=C5)C3C2)(C)C

ChEBI Ontology
Outgoing	Isopsoralidin (CHEBI:196360) is a coumestans (CHEBI:72577)

IUPAC Name

6-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one