In-Silico Structure Database (LMISSD)
Common Name
PG(18:2(9Z,12Z)/17:0)
Systematic Name
1-(9Z,12Z-octadecadienoyl)-2-heptadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010347
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
760.525438
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
VCFIZOYOIHPLAY-HQYBLNJWSA-N
InChi (Click to copy)
InChI=1S/C41H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-40(44)48-36-39(37-50-52(46,47)49-35-38(43)34-42)51-41(45)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,38-39,42-43H,3-10,12,14-16,18,20-37H2,1-2H3,(H,46,47)/b13-11-,19-17-/t38-,39+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
0
Aromatic Rings
0
Rotatable Bonds
41
Van der Waals Molecular Volume
815.03
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
12.50
Molar Refractivity
212.79