Metabolomics Structure Database

 
MW REGNO: 31149
Common Name:LacCer(d18:0/20:0)
Systematic Name:N-(eicosanoyl)-1-beta-lactosyl-sphinganine
RefMet Name:LacCer 18:0;O2/20:0
Synonyms:C20 DHLactosylceramide; C20 DHLacCer [PubChem Synonyms]
Exact Mass:
919.6960 (neutral)    Calculate m/z:
Formula:C50H97NO13
InChIKey:KBLHYLNQPMQWER-PUWJUFCLSA-N
LIPID MAPS Category:Sphingolipids [SP]
LIPID MAPS mainclass:Neutral glycosphingolipids [SP05]
LIPID MAPS subclass:Simple Glc series [SP0501]
SMILES:CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:52931266
LIPID MAPS ID:LMSP0501AB16

Calculated physicochemical properties (?):

Heavy Atoms: 64  
Rings: 2  
Aromatic Rings: 0  
Rotatable Bonds: 41  
van der Waals Molecular volume: 971.47 Å3 molecule-1  
Toplogical Polar Sufrace Area: 232.00 Å2 molecule-1  
Hydrogen Bond Donors: 9  
Hydrogen Bond Acceptors: 13  
logP: 11.29  
Molar Refractivity: 257.00  
Fraction sp3 Carbons: 0.98  
sp3 Carbons: 49  

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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