In-Silico Structure Database (LMISSD)

Common Name
PE-Cer(d16:2(4E,8E)/15:1(9Z))
Systematic Name
N-(9Z-pentadecenoyl)-4E,8E-hexadecasphingadienine-1-phosphoethanolamine
LM ID
LMSP03029BE3
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
614.442376
Formula
C33H63N2O6P
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 phosphoethanolamines [SP0302]

String Representations

InChiKey (Click to copy)
CKIXYXFPALWRHD-LPSBRIFCSA-N
InChi (Click to copy)
InChI=1S/C33H63N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33(37)35-31(30-41-42(38,39)40-29-28-34)32(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,16,18,24,26,31-32,36H,3-10,12,14-15,17,19-23,25,27-30,34H2,1-2H3,(H,35,37)(H,38,39)/b13-11-,18-16+,26-24+/t31-,32+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(NC(CCCCCCC/C=C\CCCCC)=O)[C@]([H])(O)/C=C/CC/C=C/CCCCCCC

References

Other Databases