In-Silico Structure Database (LMISSD)
Common Name
PG(18:1(9Z)/18:3(6Z,9Z,12Z))
Systematic Name
1-(9Z-octadecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010330
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
770.509788
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]
String Representations
InChiKey (Click to copy)
DZFSSBHYSJDYFN-MNHFJEBCSA-N
InChi (Click to copy)
InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,39-40,43-44H,3-11,13,15-16,21-23,25,27-38H2,1-2H3,(H,47,48)/b14-12-,19-17-,20-18-,26-24-/t39-,40+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
0
Aromatic Rings
0
Rotatable Bonds
40
Van der Waals Molecular Volume
827.05
Topological Polar Surface Area
148.82
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
10
logP
12.44
Molar Refractivity
217.22