In-Silico Structure Database (LMISSD)

Common Name
TG(14:1(9Z)/18:2(9Z,12Z)/21:0)
Systematic Name
1-(9Z-tetradecenoyl)-2-(9Z,12Z-octadecadienoyl)-3-heneicosanoyl-sn-glycerol
LM ID
LMGL03014799
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
870.767640
Formula
C56H102O6
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)
MFKVUWLZFLRRSL-XLPOXEFRSA-N
InChi (Click to copy)
InChI=1S/C56H102O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-25-23-20-17-14-11-8-5-2/h15,17-18,20,25,29,53H,4-14,16,19,21-24,26-28,30-52H2,1-3H3/b18-15-,20-17-,29-25-/t53-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 0
Aromatic Rings 0
Rotatable Bonds 52
Van der Waals Molecular Volume 1014.26
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 18.56
Molar Refractivity 267.03