Structure database (LMSD)

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LM IDLMSP03010027
Common NameSM(d18:1/25:0)
Systematic NameN-(pentacosanoyl)-sphing-4-enine-1-phosphocholine
SynonymsC25-Sphingomyelin
Exact Mass
828.7084 (neutral)    Calculate m/z:
FormulaC48H97N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem CID44260137
InChIKeyJONXXLXMISNQNG-BXMSAMRLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C48H97N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-3
6-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-
29-19-17-15-13-11-9-7-2/h39,41,46-47,51H,6-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/
b41-39+/t46-,47+/m0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(
O)/C=C/CCCCCCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms57Rings0Aromatic Rings0Rotatable Bonds45
 van der Waals
Molecular Volume
928.25Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP14.72Molar
Refractivity
244.92