In-Silico Structure Database (LMISSD)
Common Name
TG(12:0/17:1(9Z)/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-dodecanoyl-2-(9Z-heptadecenoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycerol
LM ID
LMGL03013402
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
782.642440
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]
String Representations
InChiKey (Click to copy)
XWXUNNUWYBPHTC-AIMCVPFRSA-N
InChi (Click to copy)
InChI=1S/C50H86O6/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/h7,10,16,19,22-25,28,31,47H,4-6,8-9,11-15,17-18,20-21,26-27,29-30,32-46H2,1-3H3/b10-7-,19-16-,24-22-,25-23-,31-28-/t47-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)COC(CCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
0
Aromatic Rings
0
Rotatable Bonds
44
Van der Waals Molecular Volume
905.18
Topological Polar Surface Area
78.90
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
6
logP
15.77
Molar Refractivity
239.14