In-Silico Structure Database (LMISSD)

Common Name
TG(22:5(7Z,10Z,13Z,16Z,19Z)/18:1(9E)/20:3(5Z,8Z,11Z))
Systematic Name
1-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-2-(9E-octadecenoyl)-3-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycerol
LM ID
LMGL0301HQPR
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)
SSPNCRHVPPGOSG-CQPNNEDASA-N
InChi (Click to copy)
InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-29,31,33-35,37-38,41,43,46,60H,4-6,8-9,11-15,17-18,20-24,30,32,36,39-40,42,44-45,47-59H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,33-31-,34-27+,37-35-,41-38-,46-43-/t60-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)[C@]([H])(OC(CCCCCCC/C=C/CCCCCCCC)=O)COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases