In-Silico Structure Database (LMISSD)

Common Name
TG(13:0/17:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-tridecanoyl-2-(9Z-heptadecenoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL03013883
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
848.689390
Formula
C55H92O6
Predict MS/MS spectrum ([M+NH4]+)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
YCCACIRDHGDJSK-VIIXSKIQSA-N
InChi (Click to copy)
InChI=1S/C55H92O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-32-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-25-23-20-17-14-11-8-5-2/h7,10,16,19,23-26,28-29,32-33,39,42,52H,4-6,8-9,11-15,17-18,20-22,27,30-31,34-38,40-41,43-51H2,1-3H3/b10-7-,19-16-,25-23-,26-24-,29-28-,33-32-,42-39-/t52-/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(CCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 0
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 986.40
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 17.28
Molar Refractivity 262.04