Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	42509
Common Name:	Butane
Systematic Name:	Butane
RefMet Name:	Butane
Synonyms:	[PubChem Synonyms]
Exact Mass:	58.0782 (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:	C4H10
InChIKey:	IJDNQMDRQITEOD-UHFFFAOYSA-N
ClassyFire superclass:	Hydrocarbons [C0002837]
ClassyFire class:	Saturated hydrocarbons [C0004474]
ClassyFire subclass:	Alkanes [C0002500]
ClassyFire direct parent:	Alkanes [C0002500]
MoNA MS spectra:	View MS spectra
SMILES:	CCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7843
CHEBI ID:	37808
HMDB ID:	HMDB0013865
Chemspider ID:	7555
EPA CompTox DB:	DTXCID404665
Plant Metabolite Hub(Pmhub):	MS000028612

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