In-Silico Structure Database (LMISSD)

Common Name
TG(39:0/18:3(6Z,9Z,12Z)/36:0)
Systematic Name
1-nonatriacontanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-3-hexatriacontanoyl-sn-glycerol
LM ID
LMGL0301LF49
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1431.393640
Formula
C96H182O6
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)
IADFYXDOWJJIKN-FAYPSLAVSA-N
InChi (Click to copy)
InChI=1S/C96H182O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-44-46-47-48-50-52-54-56-58-60-62-64-66-69-71-74-77-80-83-86-89-95(98)101-92-93(102-96(99)90-87-84-81-78-75-72-67-27-24-21-18-15-12-9-6-3)91-100-94(97)88-85-82-79-76-73-70-68-65-63-61-59-57-55-53-51-49-45-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,27,67,75,78,93H,4-17,19-20,22-26,28-66,68-74,76-77,79-92H2,1-3H3/b21-18-,67-27-,78-75-/t93-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases