In-Silico Structure Database (LMISSD)
Common Name
TG(12:0/17:2(9Z,12Z)/18:0)
Systematic Name
1-dodecanoyl-2-(9Z,12Z-heptadecadienoyl)-3-octadecanoyl-sn-glycerol
LM ID
LMGL03013419
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
788.689390
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]
String Representations
InChiKey (Click to copy)
IPTGGVUPMSPMRD-MDVFHUKKSA-N
InChi (Click to copy)
InChI=1S/C50H92O6/c1-4-7-10-13-16-19-21-23-25-27-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-26-24-22-20-17-14-11-8-5-2/h14,17,22,24,47H,4-13,15-16,18-21,23,25-46H2,1-3H3/b17-14-,24-22-/t47-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
0
Aromatic Rings
0
Rotatable Bonds
47
Van der Waals Molecular Volume
913.10
Topological Polar Surface Area
78.90
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
6
logP
16.45
Molar Refractivity
239.42