In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP01039AFY
Common NamePC(P-16:1(9Z)/20:1(13E))
Systematic Name1-(1Z,9Z-hexadecadienyl)-2-(13E-eicosenoyl)-sn-glycero-3-phosphocholine
SynonymsPC(P-36:2); PC(P-16:1/20:1)
Exact Mass
769.5985 (neutral)    Calculate m/z:
FormulaC44H84NO7P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphocholines [GP01]
Sub Class1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
PubChem Compound ID (CID)-
InChIKeyQGCAUSOUENRVPE-SHKPNDSCSA-N
InChIInChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46
)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-1
3-11-9-7-2/h16-19,36,39,43H,6-15,20-35,37-38,40-42H2,1-5H3/b18-16+,19-17-,39-36-
/t43-/m1/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCC/C=C/CCCCCC)=O)CO/C=C\CCCCC
C/C=C\CCCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)