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CHEBI:70476 - bergomottin

ChEBI IDCHEBI:70476
ChEBI Namebergomottin
Stars
DefinitionA natural product found in Citrus hystrix.
Last Modified22 September 2014
DownloadsMolfile
FormulaC21H22O4
Net Charge0
Average Mass338.403
Monoisotopic Mass338.15181
SMILESCC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChIInChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
InChIKeyDBMJZOMNXBSRED-OQLLNIDSSA-N
Species of MetaboliteComponentSourceComments
Citrus hystrix (ncbitaxon:170989) exocarp (BTO:0000733) PubMed (20964319) The hexane extract of dried and ground fruit peels
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
bergomottin (CHEBI:70476) has role metabolite (CHEBI:25212)
bergomottin (CHEBI:70476) is a furanocoumarin (CHEBI:24128)
Synonyms  Source
4-{[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-oneChEBI
BergamotineChEBI
5-GeranoxypsoralenChEBI
BergaptinChEBI
bergamottinChEBI
Registry NumbersSources
CAS:7380-40-7ChemIDplus
Citations