In-Silico Structure Database (LMISSD)
Common Name
PG(18:2(9Z,12Z)/19:0)
Systematic Name
1-(9Z,12Z-octadecadienoyl)-2-nonadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010354
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
788.556738
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
OKDSHKOEMJBTSR-INQGLLKJSA-N
InChi (Click to copy)
InChI=1S/C43H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43(47)53-41(39-52-54(48,49)51-37-40(45)36-44)38-50-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,40-41,44-45H,3-11,13,15-17,19,21-39H2,1-2H3,(H,48,49)/b14-12-,20-18-/t40-,41+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
0
Aromatic Rings
0
Rotatable Bonds
43
Van der Waals Molecular Volume
849.63
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
13.28
Molar Refractivity
222.03