In-Silico Structure Database (LMISSD)
Common Name
PS(P-18:0/22:2(13Z,16Z))
Systematic Name
1-(1Z-octadecenyl)-2-(13Z,16Z-docosadienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03030054
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
827.604022
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
1-(1Z-alkenyl),2-acylglycerophosphoserines [GP0303]
String Representations
InChiKey (Click to copy)
SJPGJRXTKZRWPH-DXEVVIGZSA-N
InChi (Click to copy)
InChI=1S/C46H86NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(48)56-43(41-54-57(51,52)55-42-44(47)46(49)50)40-53-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,37,39,43-44H,3-10,12,14-16,18,20-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/b13-11-,19-17-,39-37-/t43-,44+/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)CO/C=C\CCCCCCCCCCCCCCCC)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
0
Aromatic Rings
0
Rotatable Bonds
45
Van der Waals Molecular Volume
901.10
Topological Polar Surface Area
154.61
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
9
logP
14.82
Molar Refractivity
237.42