In-Silico Structure Database (LMISSD)
Common Name
SM(d18:0/14:0)
Systematic Name
N-(tetradecanoyl)-sphinganine-1-phosphocholine
LM ID
LMSP03010030
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
676.551926
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphocholines (sphingomyelins) [SP0301]
String Representations
InChiKey (Click to copy)
MJAFYELZQYPMQG-MPQUPPDSSA-N
InChi (Click to copy)
InChI=1S/C37H77N2O6P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-36(40)35(34-45-46(42,43)44-33-32-39(3,4)5)38-37(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h35-36,40H,6-34H2,1-5H3,(H-,38,41,42,43)/t35-,36+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
46
Rings
0
Aromatic Rings
0
Rotatable Bonds
35
Van der Waals Molecular Volume
740.59
Topological Polar Surface Area
107.92
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
10.65
Molar Refractivity
194.23