RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0187004
RefMet name	Glucoiberverin
Systematic name	[(E)-[4-methylsulfanyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-butylidene]amino] sulfate
Synonyms	PubChem Synonyms
Exact mass	407.037850 (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	C11H21NO9S3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	204413 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	ZCZCVJVUJGULMO-BZVDQRPCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CSCCC/C(=N\OS(=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)
Chemical/Biochemical Classification
Super Class	Carbohydrates
Main Class	Monosaccharides
Sub Class	Glucosinolates
Distribution of Glucoiberverin in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Glucoiberverin
External Links
Pubchem CID	9548637
HMDB ID	HMDB0304681
Chemspider ID	7827560
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)