In-Silico Structure Database (LMISSD)

Common Name
PA(P-20:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-(1Z-eicosenyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10030080
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
734.525043
Formula
C43H75O7P
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]
Glycerophosphates [GP10]
1-(1Z-alkenyl),2-acylglycerophosphates [GP1003]

String Representations

InChiKey (Click to copy)
BYNXMAASZCNSIH-DOJGJLTGSA-N
InChi (Click to copy)
InChI=1S/C43H75O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-48-40-42(41-49-51(45,46)47)50-43(44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,37,39,42H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-36,38,40-41H2,1-2H3,(H2,45,46,47)/b8-6-,14-12-,20-18-,26-24-,32-30-,39-37-/t42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)CO/C=C\CCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 815.34
Topological Polar Surface Area 102.29
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 14.31
Molar Refractivity 216.66