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CHEBI:187371 - Crotalarin

Default Structure
ChEBI IDCHEBI:187371
ChEBI NameCrotalarin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H18O5
Net Charge0
Average Mass338.359
Monoisotopic Mass338.11542
SMILESCC1(C)CCc2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1
InChIInChI=1S/C20H18O5/c1-20(2)8-7-13-16(25-20)9-15(22)17-18(23)14(10-24-19(13)17)11-3-5-12(21)6-4-11/h3-6,9-10,21-22H,7-8H2,1-2H3
InChIKeyXIQJWMALSPXBMN-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Crotalarin (CHEBI:187371) is a isoflavonoid (CHEBI:50753)
IUPAC Name 
5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-9,10-dihydropyrano[2,3-h]chromen-4-one
Manual XrefsDatabases
4590129ChemSpider
LMPK12050208LIPID MAPS
Registry NumbersSources
CAS:109517-68-2ChemIDplus