In-Silico Structure Database (LMISSD)

Common Name
TG(16:1(9Z)/26:0/18:2(9E,12E))
Systematic Name
1-(9Z-hexadecenoyl)-2-hexacosanoyl-3-(9E,12E-octadecadienoyl)-sn-glycerol
LM ID
LMGL0301AVMI
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
968.877190
Formula
C63H116O6
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)
RAQJXEGVRMXBSY-WICQYDMZSA-N
InChi (Click to copy)
InChI=1S/C63H116O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-26-23-20-17-14-11-8-5-2/h17,20-21,24,26,35,60H,4-16,18-19,22-23,25,27-34,36-59H2,1-3H3/b20-17+,24-21-,35-26+/t60-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O

References

Other Databases