In-Silico Structure Database (LMISSD)
Common Name
PG(18:4(6Z,9Z,12Z,15Z)/15:0)
Systematic Name
1-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-2-pentadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010429
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
728.462838
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
PQFJNJDRSWELPU-LGRJZJFFSA-N
InChi (Click to copy)
InChI=1S/C39H69O10P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-38(42)46-34-37(35-48-50(44,45)47-33-36(41)32-40)49-39(43)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21-22,36-37,40-41H,3-4,6,8-10,12,14-16,19-20,23-35H2,1-2H3,(H,44,45)/b7-5-,13-11-,18-17-,22-21-/t36-,37+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
0
Aromatic Rings
0
Rotatable Bonds
37
Van der Waals Molecular Volume
775.15
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
11.27
Molar Refractivity
203.37