Metabolomics Structure Database

 
MW REGNO: 31065
Common Name:GlcCer(d18:1/18:0)
Systematic Name:N-(octadecanoyl)-1-beta-glucosyl-sphing-4-enine
RefMet Name:GlcCer 18:1;O2/18:0
Synonyms:C18 GlcCer [PubChem Synonyms]
Exact Mass:
727.5962 (neutral)    Calculate m/z:
Formula:C42H81NO8
InChIKey:YMYQEDCYNANIPI-DYJXBSQNSA-N
LIPID MAPS Category:Sphingolipids [SP]
LIPID MAPS mainclass:Neutral glycosphingolipids [SP05]
LIPID MAPS subclass:Simple Glc series [SP0501]
SMILES:CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C(C([C@@H]([C@@H](CO)O1)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:6321357
LIPID MAPS ID:LMSP0501AA05
CHEBI ID:84719
HMDB ID:HMDB0004972
KEGG ID:C01190
EPA CompTox DB:DTXCID901074772
Marine Natural Products DB:CMNPD15528
Plant Metabolite Hub(Pmhub):MS000147081

Calculated physicochemical properties (?):

Heavy Atoms: 51  
Rings: 1  
Aromatic Rings: 0  
Rotatable Bonds: 35  
van der Waals Molecular volume: 798.84 Å3 molecule-1  
Toplogical Polar Sufrace Area: 150.78 Å2 molecule-1  
Hydrogen Bond Donors: 6  
Hydrogen Bond Acceptors: 8  
logP: 10.74  
Molar Refractivity: 211.98  
Fraction sp3 Carbons: 0.93  
sp3 Carbons: 39  

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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