In-Silico Structure Database (LMISSD)

Common Name
TG(26:2(5Z,9E)/17:1(9Z)/17:2(9Z,12Z))
Systematic Name
1-(5Z,9E-hexacosadienoyl)-2-(9Z-heptadecenoyl)-3-(9Z,12Z-heptadecadienoyl)-sn-glycerol
LM ID
LMGL0301JCIV
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
964.845890
Formula
C63H112O6
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)
GWVBNVPGTXDZEQ-ZXYNTHJFSA-N
InChi (Click to copy)
InChI=1S/C63H112O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-39-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-38-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-26-23-20-17-14-11-8-5-2/h14,17,23-24,26-27,35-36,44,47,60H,4-13,15-16,18-22,25,28-34,37-43,45-46,48-59H2,1-3H3/b17-14-,26-23-,27-24-,36-35+,47-44-/t60-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\C/C=C\CCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)COC(CCC/C=C\CC/C=C/CCCCCCCCCCCCCCCC)=O

References

Other Databases