In-Silico Structure Database (LMISSD)

Common Name
TG(18:2(9E,11E)/39:0/28:0)
Systematic Name
1-(9E,11E-octadecadienoyl)-2-nonatriacontanoyl-3-octacosanoyl-sn-glycerol
LM ID
LMGL0301C9SP
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1321.284090
Formula
C88H168O6
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)
IORUAKXNKGPSHT-QQOWFNCRSA-N
InChi (Click to copy)
InChI=1S/C88H168O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-39-40-41-42-43-44-45-46-47-48-50-52-54-56-58-61-64-67-70-73-76-79-82-88(91)94-85(83-92-86(89)80-77-74-71-68-65-62-59-27-24-21-18-15-12-9-6-3)84-93-87(90)81-78-75-72-69-66-63-60-57-55-53-51-49-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h21,24,27,59,85H,4-20,22-23,25-26,28-58,60-84H2,1-3H3/b24-21+,59-27+/t85-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C/C=C/CCCCCC)=O

References

Other Databases