In-Silico Structure Database (LMISSD)

Common Name
TG(13:0/13:0/17:1(9Z))
Systematic Name
1,2-di-tridecanoyl-3-(9Z-heptadecenoyl)-sn-glycerol
LM ID
LMGL03012698
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
734.642440
Formula
C46H86O6
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)
NQIBUDDHLUNJDW-WWRUAWPISA-N
InChi (Click to copy)
InChI=1S/C46H86O6/c1-4-7-10-13-16-19-22-23-24-25-28-30-33-36-39-45(48)51-42-43(52-46(49)40-37-34-31-27-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-20-17-14-11-8-5-2/h22-23,43H,4-21,24-42H2,1-3H3/b23-22-/t43-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\CCCCCCC)[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 846.54
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 15.11
Molar Refractivity 221.05