In-Silico Structure Database (LMISSD)

Common Name
TG(16:1(9Z)/17:2(9Z,12Z)/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-(9Z-hexadecenoyl)-2-(9Z,12Z-heptadecadienoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycerol
LM ID
LMGL03015811
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
834.673740
Formula
C54H90O6
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)
LUDVYJTYBDRLIB-OPACXQRLSA-N
InChi (Click to copy)
InChI=1S/C54H90O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,14,16-17,19,21,23-27,32,35,51H,4-6,8-9,11-13,15,18,20,22,28-31,33-34,36-50H2,1-3H3/b10-7-,17-14-,19-16-,24-21-,26-23-,27-25-,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\CCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 0
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 969.10
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 16.89
Molar Refractivity 257.42