In-Silico Structure Database (LMISSD)

Common Name
TG(18:0/18:3(9Z,12Z,15Z)/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-octadecanoyl-2-(9Z,12Z,15Z-octadecatrienoyl)-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
LM ID
LMGL03011297
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
932.783290
Formula
C61H104O6
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)
VNEIMKIXPPBXAI-VGPOYCTKSA-N
InChi (Click to copy)
InChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21,25,27-28,30-31,33,36,39,58H,4-8,10-11,13-15,17,20,22-24,26,29,32,34-35,37-38,40-57H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,31-30-,33-27-,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(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 0
Aromatic Rings 0
Rotatable Bonds 53
Van der Waals Molecular Volume 1090.20
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 19.62
Molar Refractivity 289.74