Metabolomics Structure Database

 
MW REGNO: 29134
Common Name:Dolichol-19
Systematic Name:Alpha-dihydrononadecaprenol
RefMet Name:Dolichol-19
Synonyms:Dol-19 [PubChem Synonyms]
Exact Mass:
1313.2156 (neutral)    Calculate m/z:
Formula:C95H156O
InChIKey:OTRSDHXDHPEZNS-HMARKXMOSA-N
LIPID MAPS Category:Prenol Lipids [PR]
LIPID MAPS mainclass:Polyprenols [PR03]
LIPID MAPS subclass:Dolichols [PR0307]
SMILES:CC(=CCC/C(=C/CC/C(=C/CC/C(=CCC/C(=CCC/C(=CCC/C(=CCC/C(=CCC/C(=CCC/C(=CCC/C(=CCC/C(=CCC/C(=CCC/C(=CCC/C(=CCC/C(=CCC/C(=CCC/C(=CCC[C@H](C)CCO)/C)/C)/C)/C)/C)/C)/C)/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:5283552
LIPID MAPS ID:LMPR03070001
CHEBI ID:166695

Calculated physicochemical properties (?):

Heavy Atoms: 96  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 56  
van der Waals Molecular volume: 1613.33 Å3 molecule-1  
Toplogical Polar Sufrace Area: 20.23 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 1  
logP: 32.39  
Molar Refractivity: 440.87  
Fraction sp3 Carbons: 0.62  
sp3 Carbons: 59  

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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