In-Silico Structure Database (LMISSD)

Common Name
TG(14:0/21:0/22:2(13Z,16Z))
Systematic Name
1-tetradecanoyl-2-heneicosanoyl-3-(13Z,16Z-docosadienoyl)-sn-glycerol
LM ID
LMGL03014546
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
928.845890
Formula
C60H112O6
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)
PVDADAYWTUVEDG-UTUVYAKXSA-N
InChi (Click to copy)
InChI=1S/C60H112O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,57H,4-15,17-18,20-23,25,27-56H2,1-3H3/b19-16-,26-24-/t57-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 0
Aromatic Rings 0
Rotatable Bonds 57
Van der Waals Molecular Volume 1086.10
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 20.35
Molar Refractivity 285.59