In-Silico Structure Database (LMISSD)
Common Name
PG(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(9Z-octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010043
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
820.525438
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
FZJRPYWBMGYDIA-JJTNLPPNSA-N
InChi (Click to copy)
InChI=1S/C46H77O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,32,34,43-44,47-48H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t43-,44+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
0
Aromatic Rings
0
Rotatable Bonds
41
Van der Waals Molecular Volume
888.33
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
13.33
Molar Refractivity
235.41