In-Silico Structure Database (LMISSD)

Common Name
TG(18:2(9E,11E)/27:0/14:0)
Systematic Name
1-(9E,11E-octadecadienoyl)-2-heptacosanoyl-3-tetradecanoyl-sn-glycerol
LM ID
LMGL0301C8Y6
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)
NRRDYCAXOYFQBL-WIYOWUNGSA-N
InChi (Click to copy)
InChI=1S/C62H116O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-32-33-34-36-38-41-44-47-50-53-56-62(65)68-59(57-66-60(63)54-51-48-45-42-39-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-25-23-20-17-14-11-8-5-2/h20,23,25,35,59H,4-19,21-22,24,26-34,36-58H2,1-3H3/b23-20+,35-25+/t59-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C/C=C/CCCCCC)=O

References

Other Databases