Metabolomics Structure Database

 
MW REGNO: 30731
Common Name:SM(d18:1/22:0)
Systematic Name:N-(docosanoyl)-sphing-4-enine-1-phosphocholine
RefMet Name:SM 18:1;O2/22:0
Synonyms:C22 Sphingomyelin [PubChem Synonyms]
Exact Mass:
786.6615 (neutral)    Calculate m/z:
Formula:C45H91N2O6P
InChIKey:FJJANLYCZUNFSE-TWKUQIQBSA-N
LIPID MAPS Category:Sphingolipids [SP]
LIPID MAPS mainclass:Phosphosphingolipids [SP03]
LIPID MAPS subclass:Ceramide phosphocholines (sphingomyelins) [SP0301]
MoNA MS spectra:View MS spectra
SMILES:CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:44260125
LIPID MAPS ID:LMSP03010006
CHEBI ID:74532
HMDB ID:HMDB0012103
Chemspider ID:24846873
Plant Metabolite Hub(Pmhub):MS000009078

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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