Structure Database (LMSD)

Common Name
C17 sphingosine-1-phosphocholine
Systematic Name
heptadecasphing-4-enine-1-phosphocholine
Synonyms
  • LysoSM(d17:1)
  • C17 lysosphingomyelin
  • SM(d17:1/0:0)
LM ID
LMSP01060003
Formula
C22H47N2O5P
Exact Mass
Calculate m/z
450.322261
Sum Composition
LSM 17:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Sphingoid bases [SP01]
Lysosphingomyelins and lysoglycosphingolipids [SP0106]

String Representations

InChiKey (Click to copy)
AAERQLSYRRXFMA-FYBNUODKSA-N
InChi (Click to copy)
InChI=1S/C22H47N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22(25)21(23)20-29-30(26,27)28-19-18-24(2,3)4/h16-17,21-22,25H,5-15,18-20,23H2,1-4H3/b17-16+/t21-,22+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(N)[C@]([H])(O)/C=C/CCCCCCCCCCCC

Other Databases

CHEBI ID
184852
PubChem CID
44260120

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 472.30
Topological Polar Surface Area 104.84
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.18
Molar Refractivity 124.49

Admin

Created at
-
Updated at
-