Metabolomics Structure Database

MW REGNO: 51934
Common Name:Glucobrassicin
Systematic Name:1-S-[2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose
RefMet Name:Glucobrassicin
Synonyms:3-IMG; 3-Indolylmethyl glucosinolate; 3-Indolylmethylglucosinolate; indol-3-ylmethylglucosinolate [PubChem Synonyms]
Exact Mass:
448.0610 (neutral)    Calculate m/z:
ClassyFire superclass:Organic oxygen compounds [C0004603]
ClassyFire class:Organooxygen compounds [C0000323]
ClassyFire subclass:Carbohydrates and carbohydrate conjugates [C0000011]
ClassyFire direct parent:Alkylglucosinolates [C0003925]
MoNA MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:6602378
CHEBI ID:29028
NP-MRD ID(NMR):NP0004884
Plant Metabolite Hub(Pmhub):MS000008660


LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y