(R)-Byakangelicinn 2'-(3-methylbutanoate) (CHEBI:168843)

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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	(R)-Byakangelicinn 2'-(3-methylbutanoate)

ChEBI ID	CHEBI:168843

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

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C22H26O8

Net Charge

Average Mass

418.442

Monoisotopic Mass

418.16277

InChI

InChI=1S/C22H26O8/c1-12(2)10-17(24)29-15(22(3,4)25)11-28-21-19-14(8-9-27-19)18(26-5)13-6-7-16(23)30-20(13)21/h6-9,12,15,25H,10-11H2,1-5H3

InChIKey

BMKRDVAEOSDNPJ-UHFFFAOYSA-N

SMILES

O(C(C(O)(C)C)COC1=C2OC=CC2=C(OC)C3=C1OC(=O)C=C3)C(=O)CC(C)C

Metabolite of Species	Details
Malus domestica (NCBI:txid3750)	Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study

ChEBI Ontology
Outgoing	(R)-Byakangelicinn 2'-(3-methylbutanoate) (CHEBI:168843) is a psoralens (CHEBI:26369)

IUPAC Name

[3-hydroxy-1-(4-methoxy-7-oxouro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl] 3-methylbutanoate