In-Silico Structure Database (LMISSD)

Common Name
TG(12:0/14:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-dodecanoyl-2-tetradecanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL03013237
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
794.642440
Formula
C51H86O6
Predict MS/MS spectrum ([M+NH4]+)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
HMIVMEVVKVLVEZ-LGEHTPSNSA-N
InChi (Click to copy)
InChI=1S/C51H86O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-30-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-29-20-17-14-11-8-5-2/h7,10,16,19,22-23,25-26,28,30,35,38,48H,4-6,8-9,11-15,17-18,20-21,24,27,29,31-34,36-37,39-47H2,1-3H3/b10-7-,19-16-,23-22-,26-25-,30-28-,38-35-/t48-/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(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 919.84
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 15.94
Molar Refractivity 243.66