Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46196
Common Name:	Erucin
Systematic Name:	1-isothiocyanato-4-(methylsulfanyl)butane
RefMet Name:	Erucin
Synonyms:	[PubChem Synonyms]
Exact Mass:	161.0333 (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:	C6H11NS2
InChIKey:	IHQDGXUYTSZGOG-UHFFFAOYSA-N
ClassyFire superclass:	Organosulfur compounds [C0000004]
ClassyFire class:	Isothiocyanates [C0001234]
ClassyFire subclass:	Isothiocyanates [C0001234]
ClassyFire direct parent:	Aliphatic acyclic compounds
SMILES:	CSCCCCN=C=S
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	78160
HMDB ID:	HMDB0033764
Chemspider ID:	70536
EPA CompTox DB:	DTXCID90118608
Plant Metabolite Hub(Pmhub):	MS000039985
PhytoHub ID:	PHUB003021

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