In-Silico Structure Database (LMISSD)

Common Name
TG(39:0/18:2(2E,4E)/34:0)
Systematic Name
1-nonatriacontanoyl-2-(2E,4E-octadecadienoyl)-3-tetratriacontanoyl-sn-glycerol
LM ID
LMGL0301LFRD
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)
IQGUIGKNDAEZKG-ZRKNVGSWSA-N
InChi (Click to copy)
InChI=1S/C94H180O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-44-45-46-47-48-50-52-54-56-58-60-62-64-67-69-72-75-78-81-84-87-93(96)99-90-91(100-94(97)88-85-82-79-76-73-70-65-27-24-21-18-15-12-9-6-3)89-98-92(95)86-83-80-77-74-71-68-66-63-61-59-57-55-53-51-49-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h79,82,85,88,91H,4-78,80-81,83-84,86-87,89-90H2,1-3H3/b82-79+,88-85+/t91-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(/C=C/C=C/CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases