In-Silico Structure Database (LMISSD)

Common Name
TG(14:1(9Z)/15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-pentadecanoyl-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL03014599
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
834.673740
Formula
C54H90O6
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)
GUDNOOGFNJLYRU-NXAUZPJWSA-N
InChi (Click to copy)
InChI=1S/C54H90O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-33-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-32-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-25,27-28,30,33,38,41,51H,4-6,8-9,11-14,17,20-23,26,29,31-32,34-37,39-40,42-50H2,1-3H3/b10-7-,18-15-,19-16-,25-24-,28-27-,33-30-,41-38-/t51-/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(CCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 0
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 969.10
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 16.89
Molar Refractivity 257.42