In-Silico Structure Database (LMISSD)

Common Name
TG(O-16:0/36:0/17:2(9Z,12Z))
Systematic Name
1-hexadecyl-2-hexatriacontanoyl-3-(9Z,12Z-heptadecadienoyl)-sn-glycerol
LM ID
LMGL03029KN5
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1083.054425
Formula
C72H138O5
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)
UAAWYOHNWVFTIR-VFILJYFJSA-N
InChi (Click to copy)
InChI=1S/C72H138O5/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-51-54-57-60-63-66-72(74)77-70(68-75-67-64-61-58-55-52-49-27-24-21-18-15-12-9-6-3)69-76-71(73)65-62-59-56-53-50-47-26-23-20-17-14-11-8-5-2/h14,17,23,26,70H,4-13,15-16,18-22,24-25,27-69H2,1-3H3/b17-14-,26-23-/t70-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\C/C=C\CCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCC

References

Other Databases