Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3097
Common Name:	Ceryl alcohol
Systematic Name:	1-hexacosanol
Synonyms:	hexacosan-1-ol [PubChem Synonyms]
Exact Mass:	382.4175 (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:	C26H54O
InChIKey:	IRHTZOCLLONTOC-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty alcohols [FA05]
SMILES:	CCCCCCCCCCCCCCCCCCCCCCCCCCO
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	68171
LIPID MAPS ID:	LMFA05000002
CHEBI ID:	28415
HMDB ID:	HMDB0243887
KEGG ID:	C08381
MetaCyc ID:	CPD-7871
Plant Metabolite Hub(Pmhub):	MS000021279

Calculated physicochemical properties (?):

Heavy Atoms:	27
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	24
van der Waals Molecular volume:	467.15 Å3 molecule-1
Toplogical Polar Sufrace Area:	20.23 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	9.65
Molar Refractivity:	124.06
Fraction sp3 Carbons:	1.00
sp3 Carbons:	26

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