In-Silico Structure Database (LMISSD)

Common Name
TG(15:0/18:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-pentadecanoyl-2-(9Z,12Z-octadecadienoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycerol
LM ID
LMGL03015168
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
836.689390
Formula
C54H92O6
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)
LHGGQZKDSVSSLW-HIICRMLOSA-N
InChi (Click to copy)
InChI=1S/C54H92O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,32,35,51H,4-6,8-9,11-15,18,21-24,29-31,33-34,36-50H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,28-26-,35-32-/t51-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 0
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 971.74
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 17.11
Molar Refractivity 257.51