In-Silico Structure Database (LMISSD)

Common Name
TG(27:0/12:0/18:2(2E,4E))
Systematic Name
1-heptacosanoyl-2-dodecanoyl-3-(2E,4E-octadecadienoyl)-sn-glycerol
LM ID
LMGL0301JMIU
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
928.845890
Formula
C60H112O6
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)
GAVDSURYHJUTMM-XUTYGZQLSA-N
InChi (Click to copy)
InChI=1S/C60H112O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-29-30-31-32-33-35-37-39-42-44-47-50-53-59(62)65-56-57(66-60(63)54-51-48-45-40-18-15-12-9-6-3)55-64-58(61)52-49-46-43-41-38-36-34-24-22-20-17-14-11-8-5-2/h43,46,49,52,57H,4-42,44-45,47-48,50-51,53-56H2,1-3H3/b46-43+,52-49-/t57-/m0/s1
SMILES (Click to copy)
C(OC(=O)/C=C\C=C\CCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases