Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3198
Common Name:	Isopentanol
Systematic Name:	3-Methylbutan-1-ol
RefMet Name:	Isopentanol
Synonyms:	[PubChem Synonyms]
Exact Mass:	88.0888 (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:	C5H12O
InChIKey:	PHTQWCKDNZKARW-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty alcohols [FA05]
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)CCO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	31260
LIPID MAPS ID:	LMFA05000108
CHEBI ID:	15837
HMDB ID:	HMDB0006007
KEGG ID:	C07328
Chemspider ID:	29000
MetaCyc ID:	CPD-7032
Plant Metabolite Hub(Pmhub):	MS000016135

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