In-Silico Structure Database (LMISSD)

Common Name
TG(18:2(9E,12E)/36:0/29:0)
Systematic Name
1-(9E,12E-octadecadienoyl)-2-hexatriacontanoyl-3-nonacosanoyl-sn-glycerol
LM ID
LMGL0301DEW6
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1293.252790
Formula
C86H164O6
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)
RKRXCGYTGFWGBP-MMJNJNOHSA-N
InChi (Click to copy)
InChI=1S/C86H164O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-41-42-43-44-45-46-48-50-52-54-56-59-62-65-68-71-74-77-80-86(89)92-83(81-90-84(87)78-75-72-69-66-63-60-57-27-24-21-18-15-12-9-6-3)82-91-85(88)79-76-73-70-67-64-61-58-55-53-51-49-47-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,27,57,83H,4-17,19-20,22-26,28-56,58-82H2,1-3H3/b21-18+,57-27+/t83-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C/C/C=C/CCCCC)=O

References

Other Databases