In-Silico Structure Database (LMISSD)

Common Name
TG(16:1(9Z)/18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))
Systematic Name
1-(9Z-hexadecenoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycerol
LM ID
LMGL03010221
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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Main

Classification

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

String Representations

InChiKey (Click to copy)
LROSQJOAECQISB-RLLDSOFFSA-N
InChi (Click to copy)
InChI=1S/C55H92O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-21,24-28,52H,4-6,9,12-15,18,22-23,29-51H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,24-21-,27-25-,28-26-/t52-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\CCCCCC)=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