In-Silico Structure Database (LMISSD)

Common Name
PC(14:0/19:0)
Systematic Name
1-tetradecanoyl-2-nonadecanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01011370
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
747.577807
Formula
C41H82NO8P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
Diacylglycerophosphocholines [GP0101]

String Representations

InChiKey (Click to copy)
LQBNSMVVDPMRST-LDLOPFEMSA-N
InChi (Click to copy)
InChI=1S/C41H82NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42(3,4)5)37-47-40(43)33-31-29-27-25-23-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3/t39-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 813.73
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 12.43
Molar Refractivity 210.96