Metabolomics Structure Database

 
MW REGNO: 29114
Common Name:Undecaprenol
Systematic Name:3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42-undecaen-1-ol
RefMet Name:Undecaprenol
Synonyms:Undecaprenol [PubChem Synonyms]
Exact Mass:
766.6992 (neutral)    Calculate m/z:
Formula:C55H90O
InChIKey:TXKJNHBRVLCYFX-RDQGWRCRSA-N
LIPID MAPS Category:Prenol Lipids [PR]
LIPID MAPS mainclass:Polyprenols [PR03]
LIPID MAPS subclass:Bactoprenols [PR0301]
SMILES:CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:5280474
LIPID MAPS ID:LMPR03010007
CHEBI ID:16591
KEGG ID:C01968
MetaCyc ID:CPD-188
Plant Metabolite Hub(Pmhub):MS000017414

Calculated physicochemical properties (?):

Heavy Atoms: 56  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 31  
van der Waals Molecular volume: 939.81 Å3 molecule-1  
Toplogical Polar Sufrace Area: 20.23 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 1  
logP: 18.49  
Molar Refractivity: 256.92  
Fraction sp3 Carbons: 0.60  
sp3 Carbons: 33  

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

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