Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	48091
Common Name:	3-(4-Methyl-3-pentenyl)thiophene
Systematic Name:	3-(4-methylpent-3-en-1-yl)thiophene
RefMet Name:	3-(4-Methyl-3-pentenyl)thiophene
Synonyms:	[PubChem Synonyms]
Exact Mass:	166.0816 (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:	C10H14S
InChIKey:	UAGFAMQTBLSQSU-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Heteroaromatic compounds [C0004144]
ClassyFire subclass:	Heteroaromatic compounds [C0004144]
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
SMILES:	CC(=CCCc1ccsc1)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	566107
HMDB ID:	HMDB0038183
Chemspider ID:	492107
Plant Metabolite Hub(Pmhub):	MS000113959

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