Structure database (LMSD)

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LM IDLMSP03010025
Common NameSM(d18:0/26:1(17Z))
Systematic NameN-(17Z-hexacosenoyl)-sphinganine-1-phosphocholine
SynonymsC26:1DH Sphingomyelin
Exact Mass
842.7241 (neutral)    Calculate m/z:
FormulaC49H99N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem CID44260135
SWISSLIPIDS IDSLM:000395823
InChIKeyGJNFQXJWAFBKPJ-DMATYJAJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C49H99N2O6P/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/h20-21,47-48,52H,6-19,22-46H2,1-5H3,(H-,50,53,54,55)/
b21-20-/t47-,48+/m0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([
H])(O)CCCCCCCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms58Rings0Aromatic Rings0Rotatable Bonds46
 van der Waals
Molecular Volume
945.55Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP15.11Molar
Refractivity
249.54