In-Silico Structure Database (LMISSD)

Common Name
TG(39:0/32:0/20:2(5Z,8Z))
Systematic Name
1-nonatriacontanoyl-2-dotriacontanoyl-3-(5Z,8Z-eicosadienoyl)-sn-glycerol
LM ID
LMGL0301LIZY
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)
XOFWNZVWAFGIEC-GAKAGFRQSA-N
InChi (Click to copy)
InChI=1S/C94H180O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-44-45-46-47-48-49-51-52-54-56-58-60-63-66-69-72-75-78-81-84-87-93(96)99-90-91(89-98-92(95)86-83-80-77-74-71-68-65-62-30-27-24-21-18-15-12-9-6-3)100-94(97)88-85-82-79-76-73-70-67-64-61-59-57-55-53-50-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h65,68,74,77,91H,4-64,66-67,69-73,75-76,78-90H2,1-3H3/b68-65-,77-74-/t91-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\CCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases