In-Silico Structure Database (LMISSD)

Common Name
TG(29:0/26:2(5Z,9E)/18:4(9E,11E,13E,15E))
Systematic Name
1-nonacosanoyl-2-(5Z,9E-hexacosadienoyl)-3-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycerol
LM ID
LMGL0301J1DZ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1145.033690
Formula
C76H136O6
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)
ZREQKBODMBKOLC-VXLLHAQISA-N
InChi (Click to copy)
InChI=1S/C76H136O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-37-38-40-41-43-45-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-46-44-42-39-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,15,18,21,24,27,46-47,49,58,61,73H,4-8,10-11,13-14,16-17,19-20,22-23,25-26,28-45,48,50-57,59-60,62-72H2,1-3H3/b12-9+,18-15+,24-21+,47-27+,49-46+,61-58-/t73-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C/C=C/C=C/C=C/CC)[C@]([H])(OC(CCC/C=C\CC/C=C/CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases