In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03039AF8
Common NamePI-Cer(d14:1(8E)/13:0(2OH[R]))
Systematic NameN-(2R-hydroxydodecanoyl)-8E-tetradecasphingenine-1-phospho-(1'-myo-inositol)
SynonymsPI-Cer(d27:1h); PI-Cer(d14:1/13:0h)
Exact Mass
697.4166 (neutral)    Calculate m/z:
FormulaC33H64NO12P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
PubChem Compound ID (CID)-
InChIKeyMNLARXIYONWXGC-TZJWNFPFSA-N
InChIInChI=1S/C33H64NO12P/c1-3-5-7-9-11-13-15-17-19-21-25(35)24(34-33(42)26(36)22-20-
18-16-14-12-10-8-6-4-2)23-45-47(43,44)46-32-30(40)28(38)27(37)29(39)31(32)41/h11
,13,24-32,35-41H,3-10,12,14-23H2,1-2H3,(H,34,42)(H,43,44)/b13-11+/t24-,25+,26+,2
7?,28+,29?,30?,31?,32+/m0/s1
SMILES[C@](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)([H])(NC([C@H](O)CCCCCCCCCCC)=O)[
C@]([H])(O)CCCC/C=C/CCCCC
MS Spectra-     
StatusActive (generated by computational methods)