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CHEBI:168431 - Dide-O-methylsimmondsin

ChEBI IDCHEBI:168431
ChEBI NameDide-O-methylsimmondsin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC14H21NO9
Net Charge0
Average Mass347.320
Monoisotopic Mass347.12163
SMILESN#C/C=C1/C(OC2OC(CO)C(O)C(O)C2O)CC(O)C(O)C1O
InChIInChI=1S/C14H21NO9/c15-2-1-5-7(3-6(17)10(19)9(5)18)23-14-13(22)12(21)11(20)8(4-16)24-14/h1,6-14,16-22H,3-4H2/b5-1-
InChIKeyMRQYIJOEUFLPMV-KTAJNNJTSA-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)
Dide-O-methylsimmondsin (CHEBI:168431) is a glycoside (CHEBI:24400)
IUPAC Name 
(2E)-2-[2,3,4-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile
Manual XrefsDatabases
HMDB0041207HMDB