In-Silico Structure Database (LMISSD)

Common Name
TG(29:0/36:0/26:2(5Z,9E))
Systematic Name
1-nonacosanoyl-2-hexatriacontanoyl-3-(5Z,9E-hexacosadienoyl)-sn-glycerol
LM ID
LMGL0301J14B
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1405.377990
Formula
C94H180O6
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)
NNWOSYKQKXFMLM-LZRPLGQNSA-N
InChi (Click to copy)
InChI=1S/C94H180O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-42-44-45-46-47-48-49-50-52-55-58-61-64-67-70-73-76-79-82-85-88-94(97)100-91(89-98-92(95)86-83-80-77-74-71-68-65-62-59-56-53-39-36-33-30-27-24-21-18-15-12-9-6-3)90-99-93(96)87-84-81-78-75-72-69-66-63-60-57-54-51-43-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h62,65,74,77,91H,4-61,63-64,66-73,75-76,78-90H2,1-3H3/b65-62+,77-74-/t91-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\CC/C=C/CCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases