Metabolomics Structure Database

 
MW REGNO: 30780
Common Name:SM(d18:1/21:0)
Systematic Name:N-(heneicosanoyl)-sphing-4-enine-1-phosphocholine
RefMet Name:SM 18:1;O2/21:0
Synonyms: [PubChem Synonyms]
Exact Mass:
772.6458 (neutral)    Calculate m/z:
Formula:C44H89N2O6P
InChIKey:YXSZOBWVQJIWNE-QVDCKBILSA-N
LIPID MAPS Category:Sphingolipids [SP]
LIPID MAPS mainclass:Phosphosphingolipids [SP03]
LIPID MAPS subclass:Ceramide phosphocholines (sphingomyelins) [SP0301]
SMILES:C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:52931193
LIPID MAPS ID:LMSP03010067
CHEBI ID:84484
HMDB ID:HMDB0240611

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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