In-Silico Structure Database (LMISSD)
Common Name
PS(17:0/20:3(8Z,11Z,14Z))
Systematic Name
1-heptadecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010241
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
799.536337
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
Diacylglycerophosphoserines [GP0301]
String Representations
InChiKey (Click to copy)
DAVDUCTYSBKYIT-RZROOTDKSA-N
InChi (Click to copy)
InChI=1S/C43H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,39-40H,3-10,12,14-16,18,20,22,24-38,44H2,1-2H3,(H,47,48)(H,49,50)/b13-11-,19-17-,23-21-/t39-,40+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
0
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
855.35
Topological Polar Surface Area
171.68
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
12.83
Molar Refractivity
223.96