In-Silico Structure Database (LMISSD)

Common Name
TG(12:0/17:1(9Z)/20:2(11Z,14Z))
Systematic Name
1-dodecanoyl-2-(9Z-heptadecenoyl)-3-(11Z,14Z-eicosadienoyl)-sn-glycerol
LM ID
LMGL03013407
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
814.705040
Formula
C52H94O6
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)
JEICNSGXTSWPNQ-IIJZFZIESA-N
InChi (Click to copy)
InChI=1S/C52H94O6/c1-4-7-10-13-16-19-21-23-25-26-27-29-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-28-24-22-20-17-14-11-8-5-2/h16,19,22-25,49H,4-15,17-18,20-21,26-48H2,1-3H3/b19-16-,24-22-,25-23-/t49-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 0
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 945.06
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 17.00
Molar Refractivity 248.56