Met000279: Isatidine

  Metabolite Information

Name
Isatidine
IUPAC Name
(1R,4Z,6R,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methyl-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Molecular Formula
C18H25NO7
Molecular Weight
367.4
Exact Mass
367.1631021
SMILES
CC=C1CC(C(C(=O)OCC2=CC[N+]3(C2C(CC3)OC1=O)[O-])(CO)O)C
InChIKey
IDIMIWQPUHURPV-WTWIWYCDSA-N
InChI
InChI=1S/C18H25NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-,19?/m1/s1
Other Databases Link
PubChem:5281734

  Structure

  2D Structure
  3D Structure

  Classification 

(data sourced from ClassyFire)

Kingdom: Organic compounds
    Superclass: Alkaloids and derivatives
        Class: NA
            Subclass: NA

  Crops containing this metabolite

bittermelon

  Metabolite Spectrum Accession Label

BIT00014p