In-Silico Structure Database (LMISSD)

Common Name
TG(12:0/15:0/20:1(11Z))
Systematic Name
1-dodecanoyl-2-pentadecanoyl-3-(11Z-eicosenoyl)-sn-glycerol
LM ID
LMGL03013282
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
790.705040
Formula
C50H94O6
Predict MS/MS spectrum ([M+NH4]+)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
DXKIXRREJNEHDW-ACXYVCEHSA-N
InChi (Click to copy)
InChI=1S/C50H94O6/c1-4-7-10-13-16-19-21-23-24-25-26-27-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-18-15-12-9-6-3)56-50(53)44-41-38-35-32-28-22-20-17-14-11-8-5-2/h23-24,47H,4-22,25-46H2,1-3H3/b24-23-/t47-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCC/C=C\CCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 0
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 915.74
Topological Polar Surface Area 78.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 6
logP 16.67
Molar Refractivity 239.51