In-Silico Structure Database (LMISSD)

Common Name
SM(d14:1(8E)/26:2(5E,9Z))
Systematic Name
N-(5Z,9E-hexacosadienoyl)-8E-tetradecasphingenine-1-phosphocholine
LM ID
LMSP03019AII
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
782.630176
Formula
C45H87N2O6P
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)
AAINUGXFDBWNSW-AQGYOARPSA-N
InChi (Click to copy)
InChI=1S/C45H87N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-15-13-11-9-7-2/h15,26-27,30-31,33,43-44,48H,6-14,16-25,28-29,32,34-42H2,1-5H3,(H-,46,49,50,51)/b27-26-,30-15+,33-31+/t43-,44+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCC/C=C/CC/C=C\CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCC/C=C/CCCCC

References

Other Databases