In-Silico Structure Database (LMISSD)
Common Name
PS(20:2(11Z,14Z)/22:2(13Z,16Z))
Systematic Name
1-(11Z,14Z-eicosadienoyl)-2-(13Z,16Z-docosadienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010586
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
867.598937
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
Diacylglycerophosphoserines [GP0301]
String Representations
InChiKey (Click to copy)
JGJPSALTXFGXKU-VHVBKTCSSA-N
InChi (Click to copy)
InChI=1S/C48H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,44-45H,3-10,15-16,21-43,49H2,1-2H3,(H,52,53)(H,54,55)/b13-11-,14-12-,19-17-,20-18-/t44-,45+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
60
Rings
0
Aromatic Rings
0
Rotatable Bonds
46
Van der Waals Molecular Volume
939.21
Topological Polar Surface Area
171.68
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
14.55
Molar Refractivity
246.95