In-Silico Structure Database (LMISSD)

Common Name
TG(14:1(9Z)/26:2(5Z,9E)/20:3(8Z,11Z,14Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-(5Z,9E-hexacosadienoyl)-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol
LM ID
LMGL03019482
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
962.830240
Formula
C63H110O6
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)
SJRYBASASWTGQA-MQSLHVJFSA-N
InChi (Click to copy)
InChI=1S/C63H110O6/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-33-35-37-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-36-34-27-25-23-20-17-14-11-8-5-2/h15,17-18,20,25,27,35-38,45,48,60H,4-14,16,19,21-24,26,28-34,39-44,46-47,49-59H2,1-3H3/b18-15-,20-17-,27-25-,37-35+,38-36-,48-45-/t60-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCC/C=C\CC/C=C/CCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases