Chalepin acetate (CHEBI:196315)

Main

ChEBI Ontology

Automatic Xrefs

Reactions

Pathways

Models

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	Chalepin acetate

ChEBI ID	CHEBI:196315

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

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C21H24O5

Net Charge

Average Mass

356.418

Monoisotopic Mass

356.16237

InChI

InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3

InChIKey

AWMHMGFGCLBSAY-UHFFFAOYSA-N

SMILES

O1C(C(OC(=O)C)(C)C)CC2=C1C=C3OC(=O)C(C(C)(C)C=C)=CC3=C2

ChEBI Ontology
Outgoing	Chalepin acetate (CHEBI:196315) is a psoralens (CHEBI:26369)

IUPAC Name

2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2,3-dihydrouro[3,2-g]chromen-2-yl]propan-2-yl acetate