In-Silico Structure Database (LMISSD)

Common Name
PI-Cer(d21:2(4E,8E)/11:0(2OH[R]))
Systematic Name
N-(2R-hydroxyundecanoyl)-4E,8E-heneicosasphingadienine-1-phospho-(1'-myo-inositol)
LM ID
LMSP03039C3G
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
765.479217
Formula
C38H72NO12P
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 phosphoinositols [SP0303]

String Representations

InChiKey (Click to copy)
GIPULEDMYWGHOI-VHQZYDGOSA-N
InChi (Click to copy)
InChI=1S/C38H72NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-22-24-26-30(40)29(39-38(47)31(41)27-25-23-20-10-8-6-4-2)28-50-52(48,49)51-37-35(45)33(43)32(42)34(44)36(37)46/h18-19,24,26,29-37,40-46H,3-17,20-23,25,27-28H2,1-2H3,(H,39,47)(H,48,49)/b19-18+,26-24+/t29-,30+,31+,32?,33+,34?,35?,36?,37+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)([H])(NC([C@H](O)CCCCCCCCC)=O)[C@]([H])(O)/C=C/CC/C=C/CCCCCCCCCCCC

References

Other Databases