RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0188160
RefMet name	Sulforaphane
Systematic name	1-isothiocyanato-4-methanesulfinylbutane
Synonyms	PubChem Synonyms
Exact mass	177.028206 (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	C6H11NOS2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	205261 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	SUVMJBTUFCVSAD-UHFFFAOYNA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CS(=O)CCCCN=C=S Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organosulfur compounds
Main Class	Organosulfur compounds
Sub Class	Sulfoxides
Distribution of Sulforaphane 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 Sulforaphane
External Links
ChEBI ID	47807
PhytoHub DB	PHUB000821
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)