In-Silico Structure Database (LMISSD)

Common Name
TG(15:1(9Z)/17:1(9Z)/17:2(9Z,12Z))
Systematic Name
1-(9Z-pentadecenoyl)-2-(9Z-heptadecenoyl)-3-(9Z,12Z-heptadecadienoyl)-sn-glycerol
LM ID
LMGL03015431
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
812.689390
Formula
C52H92O6
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)
VSDJUKBPJWQPOK-BRFGGFKUSA-N
InChi (Click to copy)
InChI=1S/C52H92O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-24-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h13,16,18,21-23,25-26,49H,4-12,14-15,17,19-20,24,27-48H2,1-3H3/b16-13-,21-18-,25-22-,26-23-/t49-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\C/C=C\CCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)COC(CCCCCCC/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 0
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 942.42
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 16.78
Molar Refractivity 248.47