In-Silico Structure Database (LMISSD)

Common Name
TG(20:4(5E,8E,11E,14E)/24:4(5Z,8Z,11Z,14Z)/16:1(7Z))
Systematic Name
1-(5E,8E,11E,14E-eicosatetraenoyl)-2-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-3-(7Z-hexadecenoyl)-sn-glycerol
LM ID
LMGL0301FV7O
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
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Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
WNKMOEOIIDTPLI-HNWXTTKGSA-N
InChi (Click to copy)
InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-34-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-33-28-26-23-20-17-14-11-8-5-2/h17,20,26-29,31-32,35-40,44-45,47-48,60H,4-16,18-19,21-25,30,33-34,41-43,46,49-59H2,1-3H3/b20-17+,28-26+,29-27-,32-31-,38-35+,39-36-,40-37-,47-44+,48-45-/t60-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\CCCCCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC)=O)COC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O

References

Other Databases