In-Silico Structure Database (LMISSD)
Common Name
PG(20:1(11Z)/19:0)
Systematic Name
1-(11Z-eicosenoyl)-2-nonadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010545
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
818.603688
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
YRKRZNKWEAMTII-MUUUVZOISA-N
InChi (Click to copy)
InChI=1S/C45H87O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-44(48)52-40-43(41-54-56(50,51)53-39-42(47)38-46)55-45(49)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h17,19,42-43,46-47H,3-16,18,20-41H2,1-2H3,(H,50,51)/b19-17-/t42-,43+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCC/C=C\CCCCCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
0
Aromatic Rings
0
Rotatable Bonds
46
Van der Waals Molecular Volume
886.87
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
14.28
Molar Refractivity
231.36