In-Silico Structure Database (LMISSD)
Common Name
PS(P-20:0/21:0)
Systematic Name
1-(1Z-eicosenyl)-2-heneicosanoyl-sn-glycero-3-phosphoserine
LM ID
LMGP03030081
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
845.650972
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
1-(1Z-alkenyl),2-acylglycerophosphoserines [GP0303]
String Representations
InChiKey (Click to copy)
YFGQGGHUTZWZTK-XINCJXNQSA-N
InChi (Click to copy)
InChI=1S/C47H92NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(49)57-44(42-55-58(52,53)56-43-45(48)47(50)51)41-54-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,40,44-45H,3-37,39,41-43,48H2,1-2H3,(H,50,51)(H,52,53)/b40-38-/t44-,45+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCCCC)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
58
Rings
0
Aromatic Rings
0
Rotatable Bonds
48
Van der Waals Molecular Volume
923.68
Topological Polar Surface Area
154.61
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
15.66
Molar Refractivity
242.23