In-Silico Structure Database (LMISSD)

Common Name
TG(17:2(9Z,12Z)/26:0/17:1(9Z))
Systematic Name
1-(9Z,12Z-heptadecadienoyl)-2-hexacosanoyl-3-(9Z-heptadecenoyl)-sn-glycerol
LM ID
LMGL0301BBJ6
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)
GAXNDQVJQOQRCZ-XTTMFTGVSA-N
InChi (Click to copy)
InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-26-23-20-17-14-11-8-5-2)59-68-62(65)56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3/h14,17,23-24,26-27,60H,4-13,15-16,18-22,25,28-59H2,1-3H3/b17-14-,26-23-,27-24-/t60-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\CCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCC)=O

References

Other Databases