In-Silico Structure Database (LMISSD)
Common Name
PG(18:4(6Z,9Z,12Z,15Z)/20:0)
Systematic Name
1-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-2-eicosanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010444
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
798.541088
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
NFQCFOVFTCZAFK-RBJDGMOMSA-N
InChi (Click to copy)
InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,25,27,41-42,45-46H,3-5,7,9-11,13,15-17,19-20,22-24,26,28-40H2,1-2H3,(H,49,50)/b8-6-,14-12-,21-18-,27-25-/t41-,42+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCCC)=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
55
Rings
0
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
861.65
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
13.22
Molar Refractivity
226.46