In-Silico Structure Database (LMISSD)

Common Name
TG(12:0/18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z))
Systematic Name
1-dodecanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-3-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycerol
LM ID
LMGL03012672
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
794.642440
Formula
C51H86O6
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)
WWUVVESNJVDENG-UPHBFSBGSA-N
InChi (Click to copy)
InChI=1S/C51H86O6/c1-4-7-10-13-16-19-21-23-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-28-26-24-22-20-17-14-11-8-5-2/h16-17,19-20,23-26,29-30,32-33,48H,4-15,18,21-22,27-28,31,34-47H2,1-3H3/b19-16-,20-17-,25-23-,26-24-,32-29-,33-30-/t48-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 919.84
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 15.94
Molar Refractivity 243.66