In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP01039AOD
Common NamePC(P-20:0/16:1(7Z))
Systematic Name1-(1Z-eicosenyl)-2-(7Z-hexadecenoyl)-sn-glycero-3-phosphocholine
SynonymsPC(P-36:1); PC(P-20:0/16:1)
Exact Mass
771.6142 (neutral)    Calculate m/z:
FormulaC44H86NO7P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphocholines [GP01]
Sub Class1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
PubChem Compound ID (CID)-
InChIKeyACGSYBLKTMINTL-NDUYYBLHSA-N
InChIInChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-39-49
-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-19-17-15-1
3-11-9-7-2/h25,27,36,39,43H,6-24,26,28-35,37-38,40-42H2,1-5H3/b27-25-,39-36-/t43
-/m1/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCC/C=C\CCCCCCCC)=O)CO/C=C\CCCCCCCCC
CCCCCCCCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)