In-Silico Structure Database (LMISSD)

Common Name
TG(29:0/18:2(9E,12E)/12:0)
Systematic Name
1-nonacosanoyl-2-(9E,12E-octadecadienoyl)-3-dodecanoyl-sn-glycerol
LM ID
LMGL0301JYQL
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)
VFQJVSGNRTZNEN-GIJYLXJQSA-N
InChi (Click to copy)
InChI=1S/C62H116O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-30-31-32-33-34-35-37-38-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-39-36-24-22-20-17-14-11-8-5-2/h17,20,24,36,59H,4-16,18-19,21-23,25-35,37-58H2,1-3H3/b20-17+,36-24+/t59-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases