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CHEBI:168777 - trans-O-Methylgrandmarin

ChEBI IDCHEBI:168777
ChEBI Nametrans-O-Methylgrandmarin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H18O6
Net Charge0
Average Mass306.314
Monoisotopic Mass306.11034
SMILESCOc1cc2c(c3oc(=O)ccc13)C(OC)C(O)C(C)(C)O2
InChIInChI=1S/C16H18O6/c1-16(2)15(18)14(20-4)12-10(22-16)7-9(19-3)8-5-6-11(17)21-13(8)12/h5-7,14-15,18H,1-4H3
InChIKeyNACAFQOYZHTCHZ-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)
trans-O-Methylgrandmarin (CHEBI:168777) is a coumarins (CHEBI:23403)
IUPAC Name 
9-hydroxy-5,10-dimethoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-]chromen-2-one
Manual XrefsDatabases
35014724ChemSpider
HMDB0039031HMDB