In-Silico Structure Database (LMISSD)
Common Name
PI-Cer(d14:1(8E)/22:2(13Z,16Z))
Systematic Name
N-(13Z,16Z-docosadienoyl)-8E-tetradecasphingenine-1-phospho-(1'-myo-inositol)
LM ID
LMSP03039AH0
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
803.531252
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphoinositols [SP0303]
String Representations
InChiKey (Click to copy)
QCPFLKGJMDKTHO-QKZZCSRVSA-N
InChi (Click to copy)
InChI=1S/C42H78NO11P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-36(45)43-34(35(44)31-29-27-25-23-12-10-8-6-4-2)33-53-55(51,52)54-42-40(49)38(47)37(46)39(48)41(42)50/h11-13,15-16,23,34-35,37-42,44,46-50H,3-10,14,17-22,24-33H2,1-2H3,(H,43,45)(H,51,52)/b13-11-,16-15-,23-12+/t34-,35+,37?,38+,39?,40?,41?,42+/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(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)[C@]([H])(O)CCCC/C=C/CCCCC