Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3220
Common Name:	n-octanol
Systematic Name:	Octan-1-ol
RefMet Name:	n-Octanol
Synonyms:	1-octanol [PubChem Synonyms]
Exact Mass:	130.1358 (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:	C8H18O
InChIKey:	KBPLFHHGFOOTCA-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty alcohols [FA05]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCCCCCO
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	957
LIPID MAPS ID:	LMFA05000130
CHEBI ID:	16188
HMDB ID:	HMDB0001183
KEGG ID:	C00756
Chemspider ID:	932
METLIN ID:	6063
BMRB ID:	bmse000980
MetaCyc ID:	OCTANOL
Natural Products Atlas ID:	NP007602
NP-MRD ID(NMR):	NP0000037
Plant Metabolite Hub(Pmhub):	MS000008636

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