Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87219
Common Name:	1-Methylpropyl 1-propenyl disulfide
Systematic Name:	2-[[(E)-prop-1-enyl]disulfanyl]butane
RefMet Name:	1-Methylpropyl 1-propenyl disulfide
Synonyms:	[PubChem Synonyms]
Exact Mass:	162.0537 (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:	C7H14S2
InChIKey:	IOVUOUZQSDBAQN-GQCTYLIASA-N
ClassyFire superclass:	Organosulfur compounds [C0000004]
ClassyFire class:	Organic disulfides [C0002800]
ClassyFire subclass:	Organic disulfides [C0002800]
ClassyFire direct parent:	Organic disulfides [C0002800]
SMILES:	C/C=C/SSC(C)CC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	91704044
HMDB ID:	HMDB0034426
Plant Metabolite Hub(Pmhub):	MS000098601

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