In-Silico Structure Database (LMISSD)

Common Name
PC(18:4(6Z,9Z,12Z,15Z)/18:3(9Z,12Z,15Z))
Systematic Name
1-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011715
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
775.515207
Formula
C44H74NO8P
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)
AXSQCFMDFAHRIE-LBKKPZMUSA-N
InChi (Click to copy)
InChI=1S/C44H74NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26,28,42H,6-7,12-13,18-19,24-25,27,29-41H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-/t42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 847.15
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 12.03
Molar Refractivity 224.15