Metabolomics Structure Database

 
MW REGNO: 33063
Common Name:GM3(d18:1/16:0)
Systematic Name:NeuAcalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/16:0)
RefMet Name:GM3 18:1;O2/16:0
Synonyms: [PubChem Synonyms]
Exact Mass:
1152.7132 (neutral)    Calculate m/z:
Formula:C57H104N2O21
InChIKey:NURCPIMQAUMKKZ-ORNMTBJMSA-N
LIPID MAPS Category:Sphingolipids [SP]
LIPID MAPS mainclass:Acidic glycosphingolipids [SP06]
LIPID MAPS subclass:Gangliosides [SP0601]
SMILES:CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C([C@H]([C@@H](C(CO)O1)O[C@H]1C([C@H]([C@H](C(CO)O1)O)O[C@@]1(CC([C@H](C([C@@H]([C@@H](CO)O)O)O1)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:44262036
LIPID MAPS ID:LMSP0601AJ01
CHEBI ID:84674
HMDB ID:HMDB0004844

Calculated physicochemical properties (?):

Heavy Atoms: 80  
Rings: 3  
Aromatic Rings: 0  
Rotatable Bonds: 43  
van der Waals Molecular volume: 1153.61 Å3 molecule-1  
Toplogical Polar Sufrace Area: 379.62 Å2 molecule-1  
Hydrogen Bond Donors: 14  
Hydrogen Bond Acceptors: 21  
logP: 8.68  
Molar Refractivity: 303.43  
Fraction sp3 Carbons: 0.91  
sp3 Carbons: 52  

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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