In-Silico Structure Database (LMISSD)

Common Name
TG(21:0/26:2(5E,9Z)/12:0)
Systematic Name
1-heneicosanoyl-2-(5Z,9E-hexacosadienoyl)-3-dodecanoyl-sn-glycerol
LM ID
LMGL0301GXN8
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
956.877190
Formula
C62H116O6
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)
IQRKSCZOSXYVSL-DCVAHGMESA-N
InChi (Click to copy)
InChI=1S/C62H116O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-31-32-33-35-37-39-41-44-47-50-53-56-62(65)68-59(57-66-60(63)54-51-48-45-42-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-38-36-34-28-26-24-22-20-17-14-11-8-5-2/h35,37,44,47,59H,4-34,36,38-43,45-46,48-58H2,1-3H3/b37-35-,47-44+/t59-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCC)[C@]([H])(OC(CCC/C=C/CC/C=C\CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases