In-Silico Structure Database (LMISSD)

Common Name
TG(12:0/13:0/16:1(9Z))
Systematic Name
1-dodecanoyl-2-tridecanoyl-3-(9Z-hexadecenoyl)-sn-glycerol
LM ID
LMGL03013182
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
706.611140
Formula
C44H82O6
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)
MXYRQDXMUBYVGA-SLHRHHANSA-N
InChi (Click to copy)
InChI=1S/C44H82O6/c1-4-7-10-13-16-19-21-22-23-26-28-31-34-37-43(46)49-40-41(39-48-42(45)36-33-30-27-24-18-15-12-9-6-3)50-44(47)38-35-32-29-25-20-17-14-11-8-5-2/h19,21,41H,4-18,20,22-40H2,1-3H3/b21-19-/t41-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\CCCCCC)[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 811.94
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 14.33
Molar Refractivity 211.81