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

Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

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