In-Silico Structure Database (LMISSD)

Common Name
TG(17:2(9Z,12Z)/26:2(5Z,9E)/18:2(9E,11E))
Systematic Name
1-(9Z,12Z-heptadecadienoyl)-2-(5Z,9E-hexacosadienoyl)-3-(9E,11E-octadecadienoyl)-sn-glycerol
LM ID
LMGL0301BBRH
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
976.845890
Formula
C64H112O6
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)
HJQTWPFOKWHDTJ-OZTUWHTMSA-N
InChi (Click to copy)
InChI=1S/C64H112O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-37-40-43-46-49-52-55-58-64(67)70-61(59-68-62(65)56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-26-23-20-17-14-11-8-5-2/h15,18,20,23-24,26-27,35-37,46,49,61H,4-14,16-17,19,21-22,25,28-34,38-45,47-48,50-60H2,1-3H3/b18-15-,23-20+,27-24-,36-26+,37-35+,49-46-/t61-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C/C=C/CCCCCC)[C@]([H])(OC(CCC/C=C\CC/C=C/CCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCC)=O

References

Other Databases