In-Silico Structure Database (LMISSD)

Common Name
TG(18:1(9Z)/22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(9Z-octadecenoyl)-2-(13Z,16Z-docosadienoyl)-3-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL03012290
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
984.814590
Formula
C65H108O6
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)
YHHMXYIWSCNIQI-KWANMENNSA-N
InChi (Click to copy)
InChI=1S/C65H108O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-29,32,34,36,40,43,49,52,62H,4-6,8-9,11-15,18,21-24,30-31,33,35,37-39,41-42,44-48,50-51,53-61H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,34-32-,36-27-,43-40-,52-49-/t62-/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(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 71
Rings 0
Aromatic Rings 0
Rotatable Bonds 55
Van der Waals Molecular Volume 1154.12
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 20.73
Molar Refractivity 308.02