In-Silico Structure Database (LMISSD)
Common Name
PA(O-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-octadecyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10020085
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
734.525043
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
1-alkyl,2-acylglycerophosphates [GP1002]
String Representations
InChiKey (Click to copy)
NRUHDHRBYNPIOP-KGWGELHYSA-N
InChi (Click to copy)
InChI=1S/C43H75O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,42H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-41H2,1-2H3,(H2,45,46,47)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-/t42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COCCCCCCCCCCCCCCCCCC
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
14.25
Molar Refractivity
217.40