In-Silico Structure Database (LMISSD)

Common Name
TG(18:1(9Z)/18:4(6Z,9Z,12Z,15Z)/20:2(11Z,14Z))
Systematic Name
1-(9Z-octadecenoyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-3-(11Z,14Z-eicosadienoyl)-sn-glycerol
LM ID
LMGL03016246
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
904.751990
Formula
C59H100O6
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)
WUQGCNFKQYIULN-RVGICTACSA-N
InChi (Click to copy)
InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21,25-28,30-31,38,41,56H,4-8,10-11,13-15,17,20,22-24,29,32-37,39-40,42-55H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,30-26-,31-27-,41-38-/t56-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 65
Rings 0
Aromatic Rings 0
Rotatable Bonds 51
Van der Waals Molecular Volume 1055.60
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 18.84
Molar Refractivity 280.50