In-Silico Structure Database (LMISSD)
Common Name
PS(P-18:0/18:1(9Z))
Systematic Name
1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03030091
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
773.557072
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
1-(1Z-alkenyl),2-acylglycerophosphoserines [GP0303]
String Representations
InChiKey (Click to copy)
WBKLUOHQBQPPBN-SCHMGOCJSA-N
InChi (Click to copy)
InChI=1S/C42H80NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35,39-40H,3-17,19,21-32,34,36-38,43H2,1-2H3,(H,45,46)(H,47,48)/b20-18-,35-33-/t39-,40+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCC)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
0
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
834.54
Topological Polar Surface Area
154.61
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
13.48
Molar Refractivity
219.05