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

ChEBI IDCHEBI:168843
ChEBI Name(R)-Byakangelicinn 2'-(3-methylbutanoate)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H26O8
Net Charge0
Average Mass418.442
Monoisotopic Mass418.16277
SMILESCOc1c2ccoc2c(OCC(OC(=O)CC(C)C)C(C)(C)O)c2oc(=O)ccc12
InChIInChI=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
InChIKeyBMKRDVAEOSDNPJ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
(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
Manual XrefsDatabases
HMDB0039068HMDB
35014737ChemSpider