In-Silico Structure Database (LMISSD)

Common Name
TG(12:0/20:2(5Z,8Z)/27:0)
Systematic Name
1-dodecanoyl-2-(5Z,8Z-eicosadienoyl)-3-heptacosanoyl-sn-glycerol
LM ID
LMGL03019NLH
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)
PSBUFZHVOWHOCQ-LFXTXBHXSA-N
InChi (Click to copy)
InChI=1S/C62H116O6/c1-4-7-10-13-16-19-21-23-25-27-28-29-30-31-32-33-35-36-38-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-39-37-34-26-24-22-20-17-14-11-8-5-2/h37,39,44,47,59H,4-36,38,40-43,45-46,48-58H2,1-3H3/b39-37-,47-44-/t59-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\CCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O

References

Other Databases