In-Silico Structure Database (LMISSD)

Common Name
TG(28:0/17:2(9Z,12Z)/14:0)
Systematic Name
1-octacosanoyl-2-(9Z,12Z-heptadecadienoyl)-3-tetradecanoyl-sn-glycerol
LM ID
LMGL0301JSI0
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)
HNJFHYWBJDZWRF-QDTOADNXSA-N
InChi (Click to copy)
InChI=1S/C62H116O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-32-33-34-35-36-38-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-37-25-23-20-17-14-11-8-5-2/h14,17,23,25,59H,4-13,15-16,18-22,24,26-58H2,1-3H3/b17-14-,25-23-/t59-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases