In-Silico Structure Database (LMISSD)

Common Name
PC(20:3(8Z,11Z,14Z)/12:0)
Systematic Name
1-(8Z,11Z,14Z-eicosatrienoyl)-2-dodecanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01011866
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
727.515207
Formula
C40H74NO8P
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)
IVCMKVDNISHOEW-XDBAXXFZSA-N
InChi (Click to copy)
InChI=1S/C40H74NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-24-15-13-11-9-7-2/h14,16,18-19,21-22,38H,6-13,15,17,20,23-37H2,1-5H3/b16-14-,19-18-,22-21-/t38-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 788.51
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 11.37
Molar Refractivity 206.06