In-Silico Structure Database (LMISSD)

Common Name
TG(18:2(9Z,12Z)/20:2(11Z,14Z)/20:3(8Z,11Z,14Z))
Systematic Name
1-(9Z,12Z-octadecadienoyl)-2-(11Z,14Z-eicosadienoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol
LM ID
LMGL03011084
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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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)
SUVVKXPFFGMFIE-POXNKUMXSA-N
InChi (Click to copy)
InChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h16-21,25-29,32-33,36,58H,4-15,22-24,30-31,34-35,37-57H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,32-27-,36-33-/t58-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=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