In-Silico Structure Database (LMISSD)

Common Name
TG(16:1(9Z)/20:4(5Z,8Z,11Z,14Z)/21:0)
Systematic Name
1-(9Z-hexadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-heneicosanoyl-sn-glycerol
LM ID
LMGL03011028
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
922.798940
Formula
C60H106O6
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)
LNCGUYUZDQWGHX-BHAXSCQISA-N
InChi (Click to copy)
InChI=1S/C60H106O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h17,20-21,24,26,28,33,36,42,45,57H,4-16,18-19,22-23,25,27,29-32,34-35,37-41,43-44,46-56H2,1-3H3/b20-17-,24-21-,28-26-,36-33-,45-42-/t57-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 0
Aromatic Rings 0
Rotatable Bonds 54
Van der Waals Molecular Volume 1078.18
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 19.68
Molar Refractivity 285.31