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CHEBI:168055 - trans-Grandmarin

ChEBI IDCHEBI:168055
ChEBI Nametrans-Grandmarin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC15H16O6
Net Charge0
Average Mass292.287
Monoisotopic Mass292.09469
SMILESCOc1cc2c(c3oc(=O)ccc13)C(O)C(O)C(C)(C)O2
InChIInChI=1S/C15H16O6/c1-15(2)14(18)12(17)11-9(21-15)6-8(19-3)7-4-5-10(16)20-13(7)11/h4-6,12,14,17-18H,1-3H3
InChIKeyRRUHFAXVNXSPNG-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-Grandmarin (CHEBI:168055) is a coumarins (CHEBI:23403)
IUPAC Name 
9,10-dihydroxy-5-methoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-]chromen-2-one
Manual XrefsDatabases
HMDB0039030HMDB
28282480ChemSpider