In-Silico Structure Database (LMISSD)
Common Name
PS(13:0/22:2(13Z,16Z))
Systematic Name
1-tridecanoyl-2-(13Z,16Z-docosadienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010090
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
773.520687
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
Diacylglycerophosphoserines [GP0301]
String Representations
InChiKey (Click to copy)
LYBYWFVQACTXIP-HEXRUOOXSA-N
InChi (Click to copy)
InChI=1S/C41H76NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-40(44)52-37(35-50-53(47,48)51-36-38(42)41(45)46)34-49-39(43)32-30-28-26-24-14-12-10-8-6-4-2/h11,13,16-17,37-38H,3-10,12,14-15,18-36,42H2,1-2H3,(H,45,46)(H,47,48)/b13-11-,17-16-/t37-,38+/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(CCCCCCCCCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
0
Aromatic Rings
0
Rotatable Bonds
41
Van der Waals Molecular Volume
823.39
Topological Polar Surface Area
171.68
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
12.27
Molar Refractivity
214.82