RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136890
RefMet name	Glucobrassicin
Systematic name	1-S-[2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose
Synonyms	PubChem Synonyms
Exact mass	448.061022 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C16H20N2O9S2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51934 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22 H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1
InChIKey	DNDNWOWHUWNBCK-JZYAIQKZSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
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 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Carbohydrates
Main Class	Monosaccharides
Sub Class	Glucosinolates
Distribution of Glucobrassicin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Glucobrassicin
External Links
Pubchem CID	6602378
ChEBI ID	29028
KEGG ID	C05837
HMDB ID	HMDB0030243
Spectral data for Glucobrassicin standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)