In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03039ABU
Common NamePI-Cer(d14:0/20:3(8Z,11Z,14Z))
Systematic NameN-(8Z,11Z,14Z-eicosatrienoyl)-tetradecasphinganine-1-phospho-(1'-myo-inositol)
Synonyms-
Exact Mass
775.5000 (neutral)    Calculate m/z:
FormulaC40H74NO11P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
PubChem Compound ID (CID)-
InChIKeyHEHMHNXLTHLVHT-WFPTXIKTSA-N
InChIInChI=1S/C40H74NO11P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-34(43)
41-32(33(42)29-27-25-23-21-12-10-8-6-4-2)31-51-53(49,50)52-40-38(47)36(45)35(44)
37(46)39(40)48/h11,13,15-16,18-19,32-33,35-40,42,44-48H,3-10,12,14,17,20-31H2,1-
2H3,(H,41,43)(H,49,50)/b13-11-,16-15-,19-18-/t32-,33+,35?,36+,37?,38?,39?,40+/m0
/s1
SMILES[C@](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)([H])(NC(CCCCCC/C=C\C/C=C\C/C=C\C
CCCC)=O)[C@]([H])(O)CCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)