Met009810: Gluconasturtiin
Metabolite Information
Name
Gluconasturtiin
IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-phenyl-N-sulfooxypropanimidothioate
Molecular Formula
C15H21NO9S2
Molecular Weight
423.5
Exact Mass
423.0657736
SMILES
C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O
InChIKey
CKIJIGYDFNXSET-LFHLZQBKSA-N
InChI
InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1
Other Databases Link
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
broccoli
cauliflower
turnip
cauliflower
turnip
Metabolite Spectrum Accession Label