In-Silico Structure Database (LMISSD)
Common Name
TG(13:0/17:1(9Z)/17:2(9Z,12Z))
Systematic Name
1-tridecanoyl-2-(9Z-heptadecenoyl)-3-(9Z,12Z-heptadecadienoyl)-sn-glycerol
LM ID
LMGL03013861
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
786.673740
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]
String Representations
InChiKey (Click to copy)
HKYWLWCEAWVKDY-ZCYIRXDFSA-N
InChi (Click to copy)
InChI=1S/C50H90O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h13,16,22-25,47H,4-12,14-15,17-21,26-46H2,1-3H3/b16-13-,24-22-,25-23-/t47-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\C/C=C\CCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)COC(CCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
0
Aromatic Rings
0
Rotatable Bonds
46
Van der Waals Molecular Volume
910.46
Topological Polar Surface Area
78.90
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
6
logP
16.22
Molar Refractivity
239.33