In-Silico Structure Database (LMISSD)

Common Name
TG(12:0/20:1(11Z)/20:1(11Z))
Systematic Name
1-dodecanoyl-2-(11Z-eicosenoyl)-3-(11Z-eicosenoyl)-sn-glycerol
LM ID
LMGL03012678
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
858.767640
Formula
C55H102O6
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)
ITKPTVCPGKAUSR-IWSWCIDJSA-N
InChi (Click to copy)
InChI=1S/C55H102O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h23-26,52H,4-22,27-51H2,1-3H3/b25-23-,26-24-/t52-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCC/C=C\CCCCCCCC)[C@]([H])(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 0
Aromatic Rings 0
Rotatable Bonds 52
Van der Waals Molecular Volume 999.60
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 18.40
Molar Refractivity 262.51