Met009159: Dide-O-methylsimmondsin

  Metabolite Information

Name
Dide-O-methylsimmondsin
IUPAC Name
(2E)-2-[2,3,4-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile
Molecular Formula
C14H21NO9
Molecular Weight
347.32
Exact Mass
347.1216313
SMILES
C1C(C(C(C(=CC#N)C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O
InChIKey
MRQYIJOEUFLPMV-KTAJNNJTSA-N
InChI
InChI=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-
Other Databases Link
PubChem:5375020

  Structure

  2D Structure
  3D Structure

  Classification 

(data sourced from ClassyFire)

Kingdom: Organic compounds
    Superclass: Organic oxygen compounds
        Class: Organooxygen compounds
            Subclass: Carbohydrates and carbohydrate conjugates

  Crops containing this metabolite

perilla

  Metabolite Spectrum Accession Label

PER00001p