In-Silico Structure Database (LMISSD)

Common Name
TG(31:0/22:4(7Z,10Z,13Z,16Z)/36:0)
Systematic Name
1-hentriacontanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-hexatriacontanoyl-sn-glycerol
LM ID
LMGL0301KA70
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1373.315390
Formula
C92H172O6
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)
WFYYMEDNFOGRFD-NIPRSEGVSA-N
InChi (Click to copy)
InChI=1S/C92H172O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-42-44-45-46-47-48-50-52-54-56-59-61-64-67-70-73-76-79-82-85-91(94)97-88-89(98-92(95)86-83-80-77-74-71-68-65-62-57-33-30-27-24-21-18-15-12-9-6-3)87-96-90(93)84-81-78-75-72-69-66-63-60-58-55-53-51-49-43-41-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,57,62,68,71,89H,4-17,19-20,22-26,28-29,31-56,58-61,63-67,69-70,72-88H2,1-3H3/b21-18-,30-27-,62-57-,71-68-/t89-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases