In-Silico Structure Database (LMISSD)

Common Name
TG(33:0/20:5(5Z,8Z,11Z,14Z,17Z)/20:4(7E,10E,13E,16E))
Systematic Name
1-tritriacontanoyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-3-(7E,10E,13E,16E-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL0301KLID
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1138.986740
Formula
C76H130O6
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)
HCSYSVNNUJETHN-PECGSVLISA-N
InChi (Click to copy)
InChI=1S/C76H130O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-39-40-41-42-43-46-48-51-54-57-60-63-66-69-75(78)81-72-73(82-76(79)70-67-64-61-58-55-52-49-45-30-27-24-21-18-15-12-9-6-3)71-80-74(77)68-65-62-59-56-53-50-47-44-29-26-23-20-17-14-11-8-5-2/h9,11-12,14,18,20-21,23,27,29-30,44,49-50,52-53,58,61,73H,4-8,10,13,15-17,19,22,24-26,28,31-43,45-48,51,54-57,59-60,62-72H2,1-3H3/b12-9-,14-11+,21-18-,23-20+,30-27-,44-29+,52-49-,53-50+,61-58-/t73-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases