Metabolomics Structure Database

 
MW REGNO: 31118
Common Name:GlcCer(d14:1(4E)/20:0(2OH))
Systematic Name:N-(2-hydroxy-eicosanoyl)-1-beta-glucosyl-tetradecasphing-4-enine
RefMet Name:GlcCer 14:1;O2(4E)/20:0;O
Synonyms: [PubChem Synonyms]
Exact Mass:
715.5598 (neutral)    Calculate m/z:
Formula:C40H77NO9
InChIKey:YYILQTLJZBSOCA-QBZFBHFLSA-N
LIPID MAPS Category:Sphingolipids [SP]
LIPID MAPS mainclass:Neutral glycosphingolipids [SP05]
LIPID MAPS subclass:Simple Glc series [SP0501]
SMILES:CCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCC
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:70699246
LIPID MAPS ID:LMSP0501AA65

Calculated physicochemical properties (?):

Heavy Atoms: 50  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 33  
van der Waals Molecular volume: 773.03 Å3 molecule-1  
Toplogical Polar Sufrace Area: 171.01 Å2 molecule-1  
Hydrogen Bond Donors: 7  
Hydrogen Bond Acceptors: 9  
logP: 9.22  
Molar Refractivity: 204.65  
Fraction sp3 Carbons: 0.93  
sp3 Carbons: 37  

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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