Structure database (LMSD)

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LM IDLMSP03010033
Common NameSM(d18:0/13:0)
Systematic NameN-(tridecanoyl)-sphinganine-1-phosphocholine
Synonyms-
Exact Mass
662.5363 (neutral)    Calculate m/z:
FormulaC36H75N2O6P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphocholines (sphingomyelins) [SP0301]
PubChem CID52931129
SWISSLIPIDS IDSLM:000395876
InChIKeyVFRRSDQDVJLDFT-OIDHKYIRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C36H75N2O6P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-35(39)34(33-44-4
5(41,42)43-32-31-38(3,4)5)37-36(40)30-28-26-24-22-17-15-13-11-9-7-2/h34-35,39H,6
-33H2,1-5H3,(H-,37,40,41,42)/t34-,35+/m0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCC
CCCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms45Rings0Aromatic Rings0Rotatable Bonds34
 van der Waals
Molecular Volume
723.29Topological Polar
Surface Area
107.92Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
7
 logP10.26Molar
Refractivity
189.61