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CHEBI:200041 - 6-demethylpenisimplicibetain

ChEBI IDCHEBI:200041
ChEBI Name6-demethylpenisimplicibetain
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC15H12O6
Net Charge0
Average Mass288.255
Monoisotopic Mass288.06339
SMILESCOc1cc(O)cc2c1[C@H](c1coc(C)cc1=O)OC2=O
InChIInChI=1S/C15H12O6/c1-7-3-11(17)10(6-20-7)14-13-9(15(18)21-14)4-8(16)5-12(13)19-2/h3-6,14,16H,1-2H3/t14-/m0/s1
InChIKeyPNHOLPCUUGWDNK-AWEZNQCLSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies HN29-3B1 (ncbitaxon:1426912) - PubMed (25116120)
ChEBI Ontology
Outgoing Relation(s)
6-demethylpenisimplicibetain (CHEBI:200041) is a benzofurans (CHEBI:35259)
IUPAC Name 
(3R)-6-hydroxy-4-methoxy-3-(6-methyl-4-oxopyran-3-yl)-3H-2-benzouran-1-one
Manual XrefsDatabases
78436573ChemSpider