Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3207
Common Name:	1-Hexanol
Systematic Name:	Hexan-1-ol
RefMet Name:	1-Hexanol
Synonyms:	[PubChem Synonyms]
Exact Mass:	102.1045 (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:	C6H14O
InChIKey:	ZSIAUFGUXNUGDI-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty alcohols [FA05]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCCCO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8103
LIPID MAPS ID:	LMFA05000117
CHEBI ID:	87393
HMDB ID:	HMDB0012971
Chemspider ID:	7812
MetaCyc ID:	HEXANOL-CMPD
EPA CompTox DB:	DTXCID201931
Plant Metabolite Hub(Pmhub):	MS000016039

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