In-Silico Structure Database (LMISSD)
Common Name
PS(12:0/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-dodecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010062
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
727.442437
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
Diacylglycerophosphoserines [GP0301]
String Representations
InChiKey (Click to copy)
CTCPSTNXUOYUBV-JDSAHEFZSA-N
InChi (Click to copy)
InChI=1S/C38H66NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-12-10-8-6-4-2/h11,13,15-16,18-19,22,24,34-35H,3-10,12,14,17,20-21,23,25-33,39H2,1-2H3,(H,42,43)(H,44,45)/b13-11-,16-15-,19-18-,24-22-/t34-,35+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
0
Aromatic Rings
0
Rotatable Bonds
36
Van der Waals Molecular Volume
766.21
Topological Polar Surface Area
171.68
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
10.65
Molar Refractivity
200.78