Metabolomics Structure Database

MDLMOL SDF CSV TSV

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: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C16H20N2O9S2
InChIKey:	DNDNWOWHUWNBCK-JZYAIQKZSA-N
ClassyFire superclass:	Organic oxygen compounds
ClassyFire class:	Organooxygen compounds
ClassyFire subclass:	Carbohydrates and carbohydrate conjugates
ClassyFire direct parent:	Alkylglucosinolates
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc2c(c1)c(CC(=NOS(=O)(=O)O)S[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)c[nH]2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6602378
CHEBI ID:	29028
HMDB ID:	HMDB0030243
NP-MRD ID(NMR):	NP0004884
Plant Metabolite Hub(Pmhub):	MS000008660

References

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.