Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3177
Common Name:	Stearyl alcohol
Systematic Name:	octadecan-1-ol
RefMet Name:	Stearyl alcohol
Synonyms:	1-hydroxyoctadecane; 1-octadecanol; Stearylalkohol; n-1-octadecanol; n-octadecanol; n-octadecyl alcohol; octadecanol; stearyl alcohol [PubChem Synonyms]
Exact Mass:	270.2923 (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:	C18H38O
InChIKey:	GLDOVTGHNKAZLK-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:	CCCCCCCCCCCCCCCCCCO
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:	8221
LIPID MAPS ID:	LMFA05000085
CHEBI ID:	32154
HMDB ID:	HMDB0002350
KEGG ID:	D01924
Chemspider ID:	7928
METLIN ID:	6640
MetaCyc ID:	CPD-7873
NP-MRD ID(NMR):	NP0000727
Plant Metabolite Hub(Pmhub):	MS000198145

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	16
van der Waals Molecular volume:	328.75 Å3 molecule-1
Toplogical Polar Sufrace Area:	20.23 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	6.52
Molar Refractivity:	87.12
Fraction sp3 Carbons:	1.00
sp3 Carbons:	18

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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