Met002553: Glucoraphanin
Metabolite Information
Name
Glucoraphanin
IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-methylsulfinyl-N-sulfooxypentanimidothioate
Molecular Formula
C12H23NO10S3
Molecular Weight
437.5
Exact Mass
437.0484095
SMILES
CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
InChIKey
GMMLNKINDDUDCF-RFOBZYEESA-N
InChI
InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/b13-8+/t7-,9-,10+,11-,12+,25?/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
cabbage
cauliflower
turnip
cabbage
cauliflower
turnip
Metabolite Spectrum Accession Label