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
Exact Mass
Calculate m/z
450.322261
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of C17 sphingosine-1-phosphocholine
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
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
References
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
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Created at
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Updated at
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