In-Silico Structure Database (LMISSD)
Common Name
PS(18:2(9Z,12Z)/21:0)
Systematic Name
1-(9Z,12Z-octadecadienoyl)-2-heneicosanoyl-sn-glycero-3-phosphoserine
LM ID
LMGP03010361
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
829.583287
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
Diacylglycerophosphoserines [GP0301]
String Representations
InChiKey (Click to copy)
ILHYROZGYZXGAH-SRTXAPAFSA-N
InChi (Click to copy)
InChI=1S/C45H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,41-42H,3-11,13,15-17,19-21,23-40,46H2,1-2H3,(H,49,50)(H,51,52)/b14-12-,22-18-/t41-,42+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
0
Aromatic Rings
0
Rotatable Bonds
45
Van der Waals Molecular Volume
892.59
Topological Polar Surface Area
171.68
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
13.83
Molar Refractivity
233.29