In-Silico Structure Database (LMISSD)

Common Name
TG(O-16:1(11Z)/26:0/24:4(5Z,8Z,11Z,14Z))
Systematic Name
1-(11Z-hexadecenyl)-2-hexacosanoyl-3-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-sn-glycerol
LM ID
LMGL03029O4M
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1034.960525
Formula
C69H126O5
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]
Alkyldiacylglycerols [GL0302]

String Representations

InChiKey (Click to copy)
CMDBALYLITUZOK-GHWBPVAZSA-N
InChi (Click to copy)
InChI=1S/C69H126O5/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-37-39-41-43-45-48-51-54-57-60-63-69(71)74-67(65-72-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)66-73-68(70)62-59-56-53-50-47-44-42-40-38-36-33-31-29-26-23-20-17-14-11-8-5-2/h15,18,29,31,36,38,42,44,50,53,67H,4-14,16-17,19-28,30,32-35,37,39-41,43,45-49,51-52,54-66H2,1-3H3/b18-15-,31-29-,38-36-,44-42-,53-50-/t67-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCC/C=C\CCCC

References

Other Databases