Structure database (LMSD)

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LM IDLMSP03010048
Common NameSM(d16:1/20:1)
Systematic NameN-(11Z-eicosenoyl)-hexadecasphing-4-enine-1-phosphocholine
Synonyms-
Exact Mass
728.5832 (neutral)    Calculate m/z:
FormulaC41H81N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem CID52931157
SWISSLIPIDS IDSLM:000397954
InChIKeyYTBRKOHFRDWGKO-XZNYDZQTSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-41(4
5)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-17-15-13-11-9-7
-2/h19-20,32,34,39-40,44H,6-18,21-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b20-19-,3
4-32+/t39-,40+/m0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)
/C=C/CCCCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms50Rings0Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
804.51Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP11.76Molar
Refractivity
212.51