In-Silico Structure Database (LMISSD)

Common Name
TG(13:0/18:3(6Z,9Z,12Z)/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-tridecanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL03013974
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
834.673740
Formula
C54H90O6
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)
HYQZAGHJPPPKQU-RBZDLCAVSA-N
InChi (Click to copy)
InChI=1S/C54H90O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-31-28-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-26,28-30,33,35-36,38,51H,4-15,18,21-23,27,31-32,34,37,39-50H2,1-3H3/b19-16-,20-17-,26-24-,28-25-,30-29-,36-33-,38-35-/t51-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 0
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 969.10
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 16.89
Molar Refractivity 257.42