In-Silico Structure Database (LMISSD)

Common Name
TG(20:1(13E)/16:1(7Z)/18:4(9E,11E,13E,15E))
Systematic Name
1-(13E-eicosenoyl)-2-(7Z-hexadecenoyl)-3-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycerol
LM ID
LMGL0301EWVO
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
878.736340
Formula
C57H98O6
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)
CSUYIXCJWFDCLJ-WBQBNWJLSA-N
InChi (Click to copy)
InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h8,11,14,17,19-20,22-23,26,29,31,36,54H,4-7,9-10,12-13,15-16,18,21,24-25,27-28,30,32-35,37-53H2,1-3H3/b11-8+,17-14+,22-19+,23-20+,29-26+,36-31-/t54-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C/C=C/C=C/C=C/CC)[C@]([H])(OC(CCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCC/C=C/CCCCCC)=O

References

Other Databases