In-Silico Structure Database (LMISSD)

Common Name
TG(14:1(9Z)/18:0/21:0)
Systematic Name
1-(9Z-tetradecenoyl)-2-octadecanoyl-3-heneicosanoyl-sn-glycerol
LM ID
LMGL03014760
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
874.798940
Formula
C56H106O6
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)
TVWMPZXEYOMOHH-CYEBCEKSSA-N
InChi (Click to copy)
InChI=1S/C56H106O6/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/h15,18,53H,4-14,16-17,19-52H2,1-3H3/b18-15-/t53-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 0
Aromatic Rings 0
Rotatable Bonds 54
Van der Waals Molecular Volume 1019.54
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 19.01
Molar Refractivity 267.22