Structure database (LMSD)

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LM IDLMSP01060003
Common NameC17 sphingosine-1-phosphocholine
Systematic Nameheptadecasphing-4-enine-1-phosphocholine
SynonymsLysoSM(d17:1); C17 lysosphingomyelin;SM(d17:1/0:0)
Exact Mass
450.3223 (neutral)    Calculate m/z:
FormulaC22H47N2O5P
CategorySphingolipids [SP]
Main ClassSphingoid bases [SP01]
Sub ClassLysosphingomyelins and lysoglycosphingolipids [SP0106]
PubChem CID44260120
InChIKeyAAERQLSYRRXFMA-FYBNUODKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H47N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)21(23)20-29-30(2
6,27)28-19-18-24(2,3)4/h16-17,21-22,25H,5-15,18-20,23H2,1-4H3/b17-16+/t21-,22+/m
0/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(N)[C@]([H])(O)/C=C/CCCCCCCCCCCC
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings0Aromatic Rings0Rotatable Bonds20
 van der Waals
Molecular Volume
472.30Topological Polar
Surface Area
104.84Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP5.18Molar
Refractivity
124.49