RefMet Compound Details

RefMet ID	RM0136677
MW structure	46346 (View MW Metabolite Database details)
RefMet name	Sinigrin
Systematic name	beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)-3-butenimidate)
SMILES	C=CC/C(=NOS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	359.034473 (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	C10H17NO9S2	View other entries in RefMet with this formula
InChI	InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5- ,7-,8+,9-,10+/m1/s1
InChIKey	PHZOWSSBXJXFOR-PTGZALFTSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Carbohydrates
Main Class	Monosaccharides
Sub Class	Glucosinolates
Pubchem CID	6911854
ChEBI ID	9162
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)