In-Silico Structure Database (LMISSD)

Common Name
TG(15:0/17:2(9Z,12Z)/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-pentadecanoyl-2-(9Z,12Z-heptadecadienoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL03015115
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
850.705040
Formula
C55H94O6
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)
HVKVIPMAGLHXHN-QLRRRWADSA-N
InChi (Click to copy)
InChI=1S/C55H94O6/c1-4-7-10-13-16-19-22-25-27-28-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h14,16-17,19,23,25-27,29,31,36,39,52H,4-13,15,18,20-22,24,28,30,32-35,37-38,40-51H2,1-3H3/b17-14-,19-16-,26-23-,27-25-,31-29-,39-36-/t52-/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(CCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 0
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 989.04
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 17.50
Molar Refractivity 262.13