Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	30745
Common Name:	SM(d18:1/18:1(9Z))
Systematic Name:	N-(9Z-octadecenoyl)-sphing-4-enine-1-phosphocholine
Synonyms:	C18:1 Sphingomyelin [PubChem Synonyms]
Exact Mass:	728.5832 (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:	C41H81N2O6P
InChIKey:	NBEADXWAAWCCDG-QDDWGVBQSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Phosphosphingolipids [SP03]
LIPID MAPS subclass:	Ceramide phosphocholines (sphingomyelins) [SP0301]
SMILES:	CCCCCCCC/C=CCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O
Studies:	Available studies(via PubChem CID)

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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