In-Silico Structure Database (LMISSD)

Common Name
TG(14:1(9Z)/22:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-docosanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
LM ID
LMGL03014960
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
936.814590
Formula
C61H108O6
Predict MS/MS spectrum ([M+NH4]+)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
DDZBSNZYVDLNCY-HOOJJXDTSA-N
InChi (Click to copy)
InChI=1S/C61H108O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h15-16,18-19,24,26,30,32,36,39,58H,4-14,17,20-23,25,27-29,31,33-35,37-38,40-57H2,1-3H3/b18-15-,19-16-,26-24-,32-30-,39-36-/t58-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 0
Aromatic Rings 0
Rotatable Bonds 55
Van der Waals Molecular Volume 1095.48
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 20.07
Molar Refractivity 289.93