In-Silico Structure Database (LMISSD)
Common Name
PS(18:0/22:2(13Z,16Z))
Systematic Name
1-octadecanoyl-2-(13Z,16Z-docosadienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010321
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
843.598937
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
Diacylglycerophosphoserines [GP0301]
String Representations
InChiKey (Click to copy)
OFOUJUYCJNLBMI-NMXFDWKQSA-N
InChi (Click to copy)
InChI=1S/C46H86NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,42-43H,3-10,12,14-16,18,20-41,47H2,1-2H3,(H,50,51)(H,52,53)/b13-11-,19-17-/t42-,43+/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(CCCCCCCCCCCCCCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
58
Rings
0
Aromatic Rings
0
Rotatable Bonds
46
Van der Waals Molecular Volume
909.89
Topological Polar Surface Area
171.68
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
14.22
Molar Refractivity
237.91