In-Silico Structure Database (LMISSD)

Common Name
TG(18:1(13Z)/22:6(4Z,7Z,10Z,12E,16Z,19Z)/21:0)
Systematic Name
1-(13Z-octadecenoyl)-2-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-3-heneicosanoyl-sn-glycerol
LM ID
LMGL0301BWEK
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
974.830240
Formula
C64H110O6
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)
RAJDMQMJOXZBAX-QQCVBTPHSA-N
InChi (Click to copy)
InChI=1S/C64H110O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61(59-68-62(65)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,28,30,32,34,40,43,49,52,61H,4-6,8-9,11-14,17,20-27,29,31,33,35-39,41-42,44-48,50-51,53-60H2,1-3H3/b10-7-,18-15-,19-16-,30-28+,34-32-,43-40-,52-49-/t61-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCC/C=C\CCCC)=O

References

Other Databases