In-Silico Structure Database (LMISSD)

Common Name
TG(13:0/13:0/14:0)
Systematic Name
1,2-di-tridecanoyl-3-tetradecanoyl-sn-glycerol
LM ID
LMGL03012691
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
694.611140
Formula
C43H82O6
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)
FQRUIPBIVVMBHD-RRHRGVEJSA-N
InChi (Click to copy)
InChI=1S/C43H82O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-42(45)48-39-40(49-43(46)37-34-31-28-24-21-18-15-12-9-6-3)38-47-41(44)35-32-29-26-23-20-17-14-11-8-5-2/h40H,4-39H2,1-3H3/t40-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 797.28
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 14.16
Molar Refractivity 207.29