In-Silico Structure Database (LMISSD)
Common Name
PS(O-18:0/20:1(11Z))
Systematic Name
1-octadecyl-2-(11Z-eicosenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03020034
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-alkyl,2-acylglycerophosphoserines [GP0302]
String Representations
InChiKey (Click to copy)
YXHJUGVCZOPRFS-KVDKQALNSA-N
InChi (Click to copy)
InChI=1S/C44H86NO9P/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/h17,19,41-42H,3-16,18,20-40,45H2,1-2H3,(H,47,48)(H,49,50)/b19-17-/t41-,42+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)COCCCCCCCCCCCCCCCCCC)(=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
14.42
Molar Refractivity
229.12