Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	41832
Common Name:	SM(d18:0/23:0)
Systematic Name:	(2-{[(2S,3R)-3-hydroxy-2-tricosanamidooctadecyl phosphonato]oxy}ethyl)trimethylazanium
RefMet Name:	SM 18:0;O2/23:0
Synonyms:	[PubChem Synonyms]
Exact Mass:	802.6928 (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:	C46H95N2O6P
InChIKey:	CRPAVAKPGRALOU-YWPUXERESA-N
LIPID MAPS Category:	Sphingolipids
LIPID MAPS mainclass:	Phosphosphingolipids
LIPID MAPS subclass:	SM
SMILES:	CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	53481364
LIPID MAPS ID:	LMSP03010096
CHEBI ID:	85017
HMDB ID:	HMDB0012093
KEGG ID:	C00550
Plant Metabolite Hub(Pmhub):	MS000009070

Calculated physicochemical properties (?):

Heavy Atoms:	55
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	44
van der Waals Molecular volume:	896.29 Å3 molecule-1
Toplogical Polar Sufrace Area:	107.92 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	7
logP:	14.16
Molar Refractivity:	235.78
Fraction sp3 Carbons:	0.98
sp3 Carbons:	45

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