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CHEBI:185729 - Isochapelieric acid methyl ester

ChEBI IDCHEBI:185729
ChEBI NameIsochapelieric acid methyl ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H28O6
Net Charge0
Average Mass436.504
Monoisotopic Mass436.18859
SMILESCOC(=O)CC(c1ccccc1)c1c2c(c(O)c3c1O[C@H](C)[C@H](C)C3=O)C=CC(C)(C)O2
InChIInChI=1S/C26H28O6/c1-14-15(2)31-25-20(18(13-19(27)30-5)16-9-7-6-8-10-16)24-17(11-12-26(3,4)32-24)23(29)21(25)22(14)28/h6-12,14-15,18,29H,13H2,1-5H3/t14-,15+,18?/m0/s1
InChIKeyRAHPEWVPJAMHRZ-DYNVDGSKSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Isochapelieric acid methyl ester (CHEBI:185729) is a chromenes (CHEBI:23232)
IUPAC Name 
methyl 3-[(7S,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]-3-phenylpropanoate
Manual XrefsDatabases
24843151ChemSpider
LMPK12100080LIPID MAPS