In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP01029AA4
Common NamePC(O-14:0/18:3(6Z,9Z,12Z))
Systematic Name1-tetradecyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphocholine
SynonymsPC(O-32:3); PC(O-14:0/18:3)
Exact Mass
713.5359 (neutral)    Calculate m/z:
FormulaC40H76NO7P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphocholines [GP01]
Sub Class1-alkyl,2-acylglycerophosphocholines [GP0102]
PubChem Compound ID (CID)-
InChIKeyHKDPXASDWBTEAB-UWAULJAOSA-N
InChIInChI=1S/C40H76NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-40(42)48-39
(38-47-49(43,44)46-36-34-41(3,4)5)37-45-35-32-30-28-26-24-19-17-15-13-11-9-7-2/h
14,16,20-21,23,25,39H,6-13,15,17-19,22,24,26-38H2,1-5H3/b16-14-,21-20-,25-23-/t3
9-/m1/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCC
CCCCCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)