In-Silico Structure Database (LMISSD)
Common Name
PS(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-octadecyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03020085
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
795.541422
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
1-alkyl,2-acylglycerophosphoserines [GP0302]
String Representations
InChiKey (Click to copy)
CGTQQCNTFJBKEG-YGLMLSOOSA-N
InChi (Click to copy)
InChI=1S/C44H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,41-42H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-40,45H2,1-2H3,(H,47,48)(H,49,50)/b7-5-,13-11-,19-17-,24-22-,30-28-/t41-,42+/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\C/C=C\CC)=O)COCCCCCCCCCCCCCCCCCC)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
0
Aromatic Rings
0
Rotatable Bonds
41
Van der Waals Molecular Volume
861.22
Topological Polar Surface Area
154.61
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
13.53
Molar Refractivity
228.74