In-Silico Structure Database (LMISSD)

Common Name
TG(17:1(9Z)/17:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1,2-di-(9Z-heptadecenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL03010928
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
902.736340
Formula
C59H98O6
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)
JGKAQJZTBZPKEW-WOYMHBCMSA-N
InChi (Click to copy)
InChI=1S/C59H98O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-35-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-34-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-26-23-20-17-14-11-8-5-2/h7,10,16,19,23-28,30-31,35,37,43,46,56H,4-6,8-9,11-15,17-18,20-22,29,32-34,36,38-42,44-45,47-55H2,1-3H3/b10-7-,19-16-,26-23-,27-24-,28-25-,31-30-,37-35-,46-43-/t56-/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(CCCCCCC/C=C\CCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 0
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 1052.96
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 18.61
Molar Refractivity 280.41