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]
Massbank 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
CHEBI ID:	1890
HMDB ID:	HMDB0303668
KEGG ID:	C08423
Plant Metabolite Hub(Pmhub):	MS000008656

Calculated physicochemical properties (?):

Heavy Atoms:	31
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	8
van der Waals Molecular volume:	377.50 Å3 molecule-1
Toplogical Polar Sufrace Area:	193.20 Å2 molecule-1
Hydrogen Bond Donors:	6
Hydrogen Bond Acceptors:	11
logP:	2.20
Molar Refractivity:	112.87
Fraction sp3 Carbons:	0.47
sp3 Carbons:	8

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