Structure database (LMSD)

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LM IDLMSP03010045
Common NameSM(d19:1/16:0)
Systematic NameN-(hexadecanoyl)-nonadecasphing-4-enine-1-phosphocholine
Synonyms-
Exact Mass
716.5832 (neutral)    Calculate m/z:
FormulaC40H81N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem CID52931151
InChIKeyLHFJEPSCFVKEET-JXGHDCMNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H81N2O6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-39(43)38(37-4
8-49(45,46)47-36-35-42(3,4)5)41-40(44)34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/
h31,33,38-39,43H,6-30,32,34-37H2,1-5H3,(H-,41,44,45,46)/b33-31+/t38-,39+/m0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CC
CCCCCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms49Rings0Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
789.85Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP11.60Molar
Refractivity
207.99