In-Silico Structure Database (LMISSD)
Common Name
PG(16:0/20:3(8Z,11Z,14Z))
Systematic Name
1-hexadecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010904
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
772.525438
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
YQISKVDQGRCZBE-WQQWEMLQSA-N
InChi (Click to copy)
InChI=1S/C42H77O10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(46)52-40(38-51-53(47,48)50-36-39(44)35-43)37-49-41(45)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,39-40,43-44H,3-10,12,14-16,19,21,23-38H2,1-2H3,(H,47,48)/b13-11-,18-17-,22-20-/t39-,40+/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(CCCCCCCCCCCCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
0
Aromatic Rings
0
Rotatable Bonds
41
Van der Waals Molecular Volume
829.69
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
12.66
Molar Refractivity
217.32