In-Silico Structure Database (LMISSD)

Common Name
TG(26:2(5Z,9E)/18:3(9Z,12Z,15Z)/17:0)
Systematic Name
1-(5Z,9E-hexacosadienoyl)-2-(9Z,12Z,15Z-octadecatrienoyl)-3-heptadecanoyl-sn-glycerol
LM ID
LMGL0301JDQM
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
978.861540
Formula
C64H114O6
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)
NWZJJTSZDDLMJH-CCDOZVLDSA-N
InChi (Click to copy)
InChI=1S/C64H114O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-37-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-36-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,35-37,45,48,61H,4-7,9-10,12-16,18-19,21-25,27-34,38-44,46-47,49-60H2,1-3H3/b11-8-,20-17-,36-26-,37-35+,48-45-/t61-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)COC(CCC/C=C\CC/C=C/CCCCCCCCCCCCCCCC)=O

References

Other Databases