In-Silico Structure Database (LMISSD)

Common Name
TG(17:2(9Z,12Z)/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(9Z,12Z-heptadecadienoyl)-2-octadecanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL03011155
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
916.751990
Formula
C60H100O6
Predict MS/MS spectrum ([M+NH4]+)
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Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
RBEAZOSOTSCWIA-BZKIBJDJSA-N
InChi (Click to copy)
InChI=1S/C60H100O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-25,27-28,30-31,35,38,44,47,57H,4-6,8-9,11-14,17,20-23,26,29,32-34,36-37,39-43,45-46,48-56H2,1-3H3/b10-7-,18-15-,19-16-,27-24-,28-25-,31-30-,38-35-,47-44-/t57-/m1/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 0
Aromatic Rings 0
Rotatable Bonds 51
Van der Waals Molecular Volume 1070.26
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 19.00
Molar Refractivity 285.03