Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	30740
Common Name:	SM(d18:0/24:0)
Systematic Name:	N-(tetracosanoyl)-sphinganine-1-phosphocholine
RefMet Name:	SM 18:0;O2/24:0
Synonyms:	C24DH Sphingomyelin [PubChem Synonyms]
Exact Mass:	816.7084 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C47H97N2O6P
InChIKey:	SMJLGESYPKPRNU-CRCOQUFZSA-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)CCCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)CCCCCCCCCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	44260134
LIPID MAPS ID:	LMSP03010024
CHEBI ID:	84495
HMDB ID:	HMDB0012094
Chemspider ID:	24846882

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