In-Silico Structure Database (LMISSD)

Common Name
TG(18:1(17Z)/18:4(9E,11E,13E,15E)/24:4(5Z,8Z,11Z,14Z))
Systematic Name
1-(13Z-octadecenoyl)-2-(9E,11E,13E,15E-octadecatetraenoyl)-3-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-sn-glycerol
LM ID
LMGL0301BZ4M
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
956.783290
Formula
C63H104O6
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)
XLYYBZIXJBCIEJ-GTZKEVFXSA-N
InChi (Click to copy)
InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2/h5,9,12,15,18,21,24,27-29,31-32,35-36,38,44,47,60H,2,4,6-8,10-11,13-14,16-17,19-20,22-23,25-26,30,33-34,37,39-43,45-46,48-59H2,1,3H3/b12-9+,18-15+,24-21+,29-28-,32-31-,35-27+,38-36-,47-44-/t60-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O)COC(CCCCCCCCCCCCCCCC=C)=O

References

Other Databases