In-Silico Structure Database (LMISSD)

Common Name
TG(16:0/17:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-hexadecanoyl-2-(9Z,12Z-heptadecadienoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL03010278
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
864.720690
Formula
C56H96O6
Predict MS/MS spectrum ([M+NH4]+)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
OQRPRBQGJFHJLC-WKQGUKDHSA-N
InChi (Click to copy)
InChI=1S/C56H96O6/c1-4-7-10-13-16-19-22-25-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h14,16-17,19,23,25-27,29,32,37,40,53H,4-13,15,18,20-22,24,28,30-31,33-36,38-39,41-52H2,1-3H3/b17-14-,19-16-,26-23-,27-25-,32-29-,40-37-/t53-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 0
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 1006.34
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 17.89
Molar Refractivity 266.75