In-Silico Structure Database (LMISSD)
Common Name
PG(15:0/20:3(8Z,11Z,14Z))
Systematic Name
1-pentadecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010153
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
758.509788
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
OJRIFOSFBHNDES-JCGFRRIZSA-N
InChi (Click to copy)
InChI=1S/C41H75O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-41(45)51-39(37-50-52(46,47)49-35-38(43)34-42)36-48-40(44)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,38-39,42-43H,3-10,12,14-16,19,22-37H2,1-2H3,(H,46,47)/b13-11-,18-17-,21-20-/t38-,39+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
0
Aromatic Rings
0
Rotatable Bonds
40
Van der Waals Molecular Volume
812.39
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
12.27
Molar Refractivity
212.70