Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69968
Common Name:	4-Methoxyglucobrassicin
Systematic Name:	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 2-(4-methoxy-1H-indol-3-yl)-N-sulfooxy-ethanimidothioate
RefMet Name:	4-Methoxyglucobrassicin
Synonyms:	4-Methoxy-3-indolylmethyl glucosinolate; AC1LCV7G; C08423 [PubChem Synonyms]
Exact Mass:	478.0716 (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:	C17H22N2O10S2
InChIKey:	IIAGSABLXRZUSE-UFRBAHOGSA-N
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
SMILES:	COc1cccc2c1c(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:	656563
HMDB ID:	HMDB0303668
KEGG ID:	C08423
Plant Metabolite Hub(Pmhub):	MS000008656

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