In-Silico Structure Database (LMISSD)
Common Name
PG(14:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010132
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
738.447188
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
BVUAKPOPQFYCJL-ODOZKLQJSA-N
InChi (Click to copy)
InChI=1S/C40H67O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,24,26,37-38,41-42H,3-4,6,8-9,14-15,18,21-23,25,27-36H2,1-2H3,(H,45,46)/b7-5-,12-10-,13-11-,17-16-,20-19-,26-24-/t37-,38+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\CCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
51
Rings
0
Aromatic Rings
0
Rotatable Bonds
36
Van der Waals Molecular Volume
787.17
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
11.21
Molar Refractivity
207.80