In-Silico Structure Database (LMISSD)

Common Name
TG(18:1(13Z)/24:4(5Z,8Z,11Z,14Z)/25:0)
Systematic Name
1-(13Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-3-pentacosanoyl-sn-glycerol
LM ID
LMGL0301BWQG
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1062.955440
Formula
C70H126O6
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)
WCRMFSBSAVKYCB-LOXFUGCNSA-N
InChi (Click to copy)
InChI=1S/C70H126O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-37-39-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-41-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h15,18,29,31,35,38,43,46,52,55,67H,4-14,16-17,19-28,30,32-34,36-37,39-42,44-45,47-51,53-54,56-66H2,1-3H3/b18-15-,31-29-,38-35-,46-43-,55-52-/t67-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\CCCC)=O

References

Other Databases