Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3199
Common Name:	1-Butanol
Systematic Name:	Butan-1-ol
RefMet Name:	1-Butanol
Synonyms:	[PubChem Synonyms]
Exact Mass:	74.0732 (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:	C4H10O
InChIKey:	LRHPLDYGYMQRHN-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty alcohols [FA05]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCO
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	263
LIPID MAPS ID:	LMFA05000109
CHEBI ID:	28885
HMDB ID:	HMDB0004327
KEGG ID:	C06142
Chemspider ID:	258
METLIN ID:	7052
BMRB ID:	bmse000447
MetaCyc ID:	BUTANOL
NP-MRD ID(NMR):	NP0000127
EPA CompTox DB:	DTXCID701740
Plant Metabolite Hub(Pmhub):	MS000016228

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