Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	47370
Common Name:	Di-2-propenyl sulfide
Systematic Name:	3-(prop-2-en-1-ylsulfanyl)prop-1-ene
RefMet Name:	Di-2-propenyl sulfide
Synonyms:	[PubChem Synonyms]
Exact Mass:	114.0503 (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:	C6H10S
InChIKey:	UBJVUCKUDDKUJF-UHFFFAOYSA-N
ClassyFire superclass:	Organosulfur compounds [C0000004]
ClassyFire class:	Allyl sulfur compounds [C0004195]
ClassyFire subclass:	Allyl sulfur compounds [C0004195]
ClassyFire direct parent:	Aliphatic acyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	C=CCSCC=C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	11617
CHEBI ID:	4489
HMDB ID:	HMDB0036491
KEGG ID:	C08370
Chemspider ID:	11128
Plant Metabolite Hub(Pmhub):	MS000012771
PhytoHub ID:	PHUB000756

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