In-Silico Structure Database (LMISSD)
Common Name
PA(22:0/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-docosanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010718
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
780.566908
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]
String Representations
InChiKey (Click to copy)
BXVJYAWRBDFXDY-MUJSVRRBSA-N
InChi (Click to copy)
InChI=1S/C45H81O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,26,28,32,34,43H,3-11,13,15-17,19,21-25,27,29-31,33,35-42H2,1-2H3,(H2,48,49,50)/b14-12-,20-18-,28-26-,34-32-/t43-/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\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
0
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
861.37
Topological Polar Surface Area
119.36
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
14.72
Molar Refractivity
226.47