In-Silico Structure Database (LMISSD)

Common Name
TG(15:0/36:0/22:6(4Z,7Z,10Z,12E,16Z,19Z))
Systematic Name
1-pentadecanoyl-2-hexatriacontanoyl-3-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL0301AA97
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1145.033690
Formula
C76H136O6
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)
YGWUEGMNYIKIJR-UTPKVWFBSA-N
InChi (Click to copy)
InChI=1S/C76H136O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-55-58-61-64-67-70-76(79)82-73(71-80-74(77)68-65-62-59-56-53-24-21-18-15-12-9-6-3)72-81-75(78)69-66-63-60-57-54-51-49-47-45-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,28,30,45,47,51,54,60,63,73H,4-7,9-10,12-16,18-19,21-27,29,31-44,46,48-50,52-53,55-59,61-62,64-72H2,1-3H3/b11-8-,20-17-,30-28+,47-45-,54-51-,63-60-/t73-/m1/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCC)=O

References

Other Databases