In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03039ABA
Common NamePI-Cer(d14:0/18:2(9E,11E))
Systematic NameN-(9E,11E-octadecadienoyl)-tetradecasphinganine-1-phospho-(1'-myo-inositol)
Synonyms-
Exact Mass
749.4843 (neutral)    Calculate m/z:
FormulaC38H72NO11P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
PubChem Compound ID (CID)-
InChIKeyQAGIDIMMYYOHTP-VNDBKGAISA-N
InChIInChI=1S/C38H72NO11P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-32(41)39-30(
31(40)27-25-23-21-19-12-10-8-6-4-2)29-49-51(47,48)50-38-36(45)34(43)33(42)35(44)
37(38)46/h13-16,30-31,33-38,40,42-46H,3-12,17-29H2,1-2H3,(H,39,41)(H,47,48)/b14-
13+,16-15+/t30-,31+,33?,34+,35?,36?,37?,38+/m0/s1
SMILES[C@](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)([H])(NC(CCCCCCC/C=C/C=C/CCCCCC)=
O)[C@]([H])(O)CCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)