In-Silico Structure Database (LMISSD)

Common Name
TG(18:1(13Z)/24:4(5Z,8Z,11Z,14Z)/18:4(9E,11E,13E,15E))
Systematic Name
1-(13Z-octadecenoyl)-2-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-3-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycerol
LM ID
LMGL0301BWPL
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)
VWPNIIPEOSTTCS-CPIWTYJASA-N
InChi (Click to copy)
InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-26-23-20-17-14-11-8-5-2)59-68-62(65)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3/h8,11,14-15,17-18,20,23,26,28-29,31-32,34,36,39,45,48,60H,4-7,9-10,12-13,16,19,21-22,24-25,27,30,33,35,37-38,40-44,46-47,49-59H2,1-3H3/b11-8+,17-14+,18-15-,23-20+,29-28-,32-31-,34-26+,39-36-,48-45-/t60-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C/C=C/C=C/C=C/CC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\CCCC)=O

References

Other Databases