Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	93476
Common Name:	SM(d19:1(4E)/22:0)
Systematic Name:	N-(docosanoyl)-4E-nonadecasphingenine-1-phosphocholine
RefMet Name:	SM 19:1;O2/22:0
Synonyms:	[PubChem Synonyms]
Exact Mass:	800.6771 (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:	C46H93N2O6P
InChIKey:	NQSWFDKHKIXHRT-NMIJJABPSA-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)CCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	134753320
LIPID MAPS ID:	LMSP03019CCD

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