In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP01029ABI
Common NamePC(O-14:0/20:4(5E,8E,11E,14E))
Systematic Name1-tetradecyl-2-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycero-3-phosphocholine
SynonymsPC(O-34:4); PC(O-14:0/20:4)
Exact Mass
739.5516 (neutral)    Calculate m/z:
FormulaC42H78NO7P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphocholines [GP01]
Sub Class1-alkyl,2-acylglycerophosphocholines [GP0102]
PubChem Compound ID (CID)-
InChIKeyQDJNAVHJGDXLRA-DOPBYBDWSA-N
InChIInChI=1S/C42H78NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-42(44
)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-19-17-15-13-11-9
-7-2/h14,16,20-21,23-24,27,29,41H,6-13,15,17-19,22,25-26,28,30-40H2,1-5H3/b16-14
+,21-20+,24-23+,29-27+/t41-/m1/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O)COC
CCCCCCCCCCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)