Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	30732
Common Name:	SM(d18:1/24:1(15Z))
Systematic Name:	N-(15Z-tetracosenoyl)-sphing-4-enine-1-phosphocholine
Synonyms:	C24:1 Sphingomyelin [PubChem Synonyms]
Exact Mass:	812.6771 (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:	C47H93N2O6P
InChIKey:	WKZHECFHXLTOLJ-QYKFWSDSSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Phosphosphingolipids [SP03]
LIPID MAPS subclass:	Ceramide phosphocholines (sphingomyelins) [SP0301]
SMILES:	CCCCCCCC/C=CCCCCCCCCCCCCCC(=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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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	44260126
LIPID MAPS ID:	LMSP03010007
CHEBI ID:	74535
HMDB ID:	HMDB0012107
Chemspider ID:	24846874
Plant Metabolite Hub(Pmhub):	MS000015720

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