Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03010009
Common NameSM(d18:1/26:1(17Z))
Systematic NameN-(17Z-hexacosenoyl)-sphing-4-enine-1-phosphocholine
SynonymsC26:1 Sphingomyelin
Exact Mass
840.7084 (neutral)    Calculate m/z:
FormulaC49H97N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem CID44260128
HMDB IDHMDB0013461
SWISSLIPIDS IDSLM:000395223
InChIKeyYXEXWUZHFGYOHJ-UOJCCMJYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C49H97N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-3
5-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-
32-30-19-17-15-13-11-9-7-2/h20-21,40,42,47-48,52H,6-19,22-39,41,43-46H2,1-5H3,(H
-,50,53,54,55)/b21-20-,42-40+/t47-,48+/m0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([
H])(O)/C=C/CCCCCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms58Rings0Aromatic Rings0Rotatable Bonds45
 van der Waals
Molecular Volume
942.91Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP14.88Molar
Refractivity
249.45