In-Silico Structure Database (LMISSD)
Common Name
PS(P-16:0/22:0)
Systematic Name
1-(1Z-hexadecenyl)-2-docosanoyl-sn-glycero-3-phosphoserine
LM ID
LMGP03030024
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
803.604022
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
1-(1Z-alkenyl),2-acylglycerophosphoserines [GP0303]
String Representations
InChiKey (Click to copy)
DRFZOBWAMDOPNO-VWDJJHQOSA-N
InChi (Click to copy)
InChI=1S/C44H86NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h35,37,41-42H,3-34,36,38-40,45H2,1-2H3,(H,47,48)(H,49,50)/b37-35-/t41-,42+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCC)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
0
Aromatic Rings
0
Rotatable Bonds
45
Van der Waals Molecular Volume
871.78
Topological Polar Surface Area
154.61
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
14.48
Molar Refractivity
228.38