In-Silico Structure Database (LMISSD)
Common Name
PI-Cer(d22:1(4E)/20:0(2OH[R]))
Systematic Name
N-(2R-hydroxyeicosanoyl)-4E-docosasphingenine-1-phospho-(1'-myo-inositol)
LM ID
LMSP03039DAG
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
907.651367
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphoinositols [SP0303]
String Representations
InChiKey (Click to copy)
PWAKPPDQMUVTRK-SLWJIQKDSA-N
InChi (Click to copy)
InChI=1S/C48H94NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-40(50)39(38-60-62(58,59)61-47-45(55)43(53)42(52)44(54)46(47)56)49-48(57)41(51)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h34,36,39-47,50-56H,3-33,35,37-38H2,1-2H3,(H,49,57)(H,58,59)/b36-34+/t39-,40+,41+,42?,43+,44?,45?,46?,47+/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)CCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCCC