In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP03039AB0
Common NamePI-Cer(d14:0/20:4(7E,10E,13E,16E))
Systematic NameN-(7E,10E,13E,16E-eicosatetraenoyl)-tetradecasphinganine-1-phospho-(1'-myo-
inositol)
Synonyms-
Exact Mass
773.4843 (neutral)    Calculate m/z:
FormulaC40H72NO11P
CategorySphingolipids [SP]
Main ClassPhosphosphingolipids [SP03]
Sub ClassCeramide phosphoinositols [SP0303]
PubChem Compound ID (CID)-
InChIKeyZJILUPFXVOXDMN-TXMVCFIBSA-N
InChIInChI=1S/C40H72NO11P/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/h7,9,13-14,16-17,19-20,32-33,35-40,42,44-48H,3-6,8,10-12,15,18,21
-31H2,1-2H3,(H,41,43)(H,49,50)/b9-7+,14-13+,17-16+,20-19+/t32-,33+,35?,36+,37?,3
8?,39?,40+/m0/s1
SMILES[C@](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)([H])(NC(CCCCC/C=C/C/C=C/C/C=C/C/
C=C/CCC)=O)[C@]([H])(O)CCCCCCCCCCC
MS Spectra-     
StatusActive (generated by computational methods)