In-Silico Structure Database (LMISSD)

Common Name
TG(16:0/26:1(5Z)/18:2(2E,4E))
Systematic Name
1-hexadecanoyl-2-(5Z-hexacosenoyl)-3-(2E,4E-octadecadienoyl)-sn-glycerol
LM ID
LMGL0301AK10
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
968.877190
Formula
C63H116O6
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)
GNAUKBCMYXKUNS-SWBMGXGJSA-N
InChi (Click to copy)
InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-26-23-20-17-14-11-8-5-2/h45,47-48,50,53,56,60H,4-44,46,49,51-52,54-55,57-59H2,1-3H3/b48-45-,50-47+,56-53-/t60-/m1/s1
SMILES (Click to copy)
C(OC(=O)/C=C\C=C\CCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C\CCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases