In-Silico Structure database (LMISSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMGP01020012
Common NamePC(O-14:0/16:0)
Systematic Name1-tetradecyl-2-hexadecanoyl-sn-glycero-3-phosphocholine
SynonymsPC(O-30:0); PC(O-14:0/16:0)
Exact Mass
691.5516 (neutral)    Calculate m/z:
FormulaC38H78NO7P
CategoryGlycerophospholipids [GP]
Main ClassGlycerophosphocholines [GP01]
Sub Class1-alkyl,2-acylglycerophosphocholines [GP0102]
PubChem Compound ID (CID)-
InChIKeyBYMZZQJJOHDZOU-DIPNUNPCSA-N
InChIInChI=1S/C38H78NO7P/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/h37H,6-
36H2,1-5H3/t37-/m1/s1
SMILES[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCC
MS SpectraView MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms47Rings0Aromatic Rings0Rotatable Bonds38
 van der Waals
Molecular Volume
755.68Topological Polar
Surface Area
94.12Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
8
 logP12.02Molar
Refractivity
197.46