In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP01039DDP
Common NamePC(P-14:0/16:1(9Z))
Systematic Name1-(1Z-tetradecenyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine
SynonymsPC(P-30:1); PC(P-14:0/16:1)
Exact Mass
687.5203 (neutral)    Calculate m/z:
FormulaC38H74NO7P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphocholines [GP01]
Sub Class1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
PubChem Compound ID (CID)-
InChIKeyZXZJPTHEYUWJAC-HNVOXCIVSA-N
InChIInChI=1S/C38H74NO7P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-38(40)46-37(36-45
-47(41,42)44-34-32-39(3,4)5)35-43-33-30-28-26-24-22-19-17-15-13-11-9-7-2/h16,18,
30,33,37H,6-15,17,19-29,31-32,34-36H2,1-5H3/b18-16-,33-30-/t37-/m1/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCC)=O)CO/C=C\CCCCCCCCC
CCC
MS Spectra-      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)