In-Silico Structure Database (LMISSD)
Common Name
PG(20:4(5Z,8Z,11Z,14Z)/22:2(13Z,16Z))
Systematic Name
1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-(13Z,16Z-docosadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010646
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
850.572388
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
JLLQXJRQIKHTIK-ZFXZKECJSA-N
InChi (Click to copy)
InChI=1S/C48H83O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,25,27,31,33,45-46,49-50H,3-10,15-16,21-24,26,28-30,32,34-44H2,1-2H3,(H,53,54)/b13-11-,14-12-,19-17-,20-18-,27-25-,33-31-/t45-,46+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
59
Rings
0
Aromatic Rings
0
Rotatable Bonds
44
Van der Waals Molecular Volume
925.57
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
14.33
Molar Refractivity
244.74