In-Silico Structure Database (LMISSD)

Common Name
TG(25:0/20:2(11Z,14Z)/14:0)
Systematic Name
1-pentacosanoyl-2-(11Z,14Z-eicosadienoyl)-3-tetradecanoyl-sn-glycerol
LM ID
LMGL0301IS1Q
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)
MOECQLQTIBJFEC-KPNBTCLRSA-N
InChi (Click to copy)
InChI=1S/C62H116O6/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-34-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-36-33-27-25-23-20-17-14-11-8-5-2/h17,20,25,27,59H,4-16,18-19,21-24,26,28-58H2,1-3H3/b20-17-,27-25-/t59-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases