Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	3317
Common Name:	Geddyl alcohol
Systematic Name:	Tetratriacontan-1-ol
Synonyms:	[PubChem Synonyms]
Exact Mass:	494.5427 (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:	C34H70O
InChIKey:	OULAJFUGPPVRBK-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty alcohols [FA05]
SMILES:	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	185639
LIPID MAPS ID:	LMFA05000459
CHEBI ID:	77415
HMDB ID:	HMDB0033177
Chemspider ID:	161384
MetaCyc ID:	CPD-7876
Plant Metabolite Hub(Pmhub):	MS000081814

Calculated physicochemical properties (?):

Heavy Atoms:	35
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	32
van der Waals Molecular volume:	605.55 Å3 molecule-1
Toplogical Polar Sufrace Area:	20.23 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	12.77
Molar Refractivity:	160.99
Fraction sp3 Carbons:	1.00
sp3 Carbons:	34

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