In-Silico Structure Database (LMISSD)

Common Name
TG(22:5(4Z,7Z,10Z,13Z,16Z)/22:6(4Z,7Z,10Z,12E,16Z,19Z)/18:4(9E,11E,13E,15E))
Systematic Name
1-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-2-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-3-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycerol
LM ID
LMGL0301HNO5
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
972.720690
Formula
C65H96O6
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)
BIEWRYKOYXLOIU-BQEAZVRSSA-N
InChi (Click to copy)
InChI=1S/C65H96O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,15-21,24-25,27-29,31-36,40-41,43-44,49-50,52-53,62H,4-7,10,13-14,22-23,26,30,37-39,42,45-48,51,54-61H2,1-3H3/b11-8-,12-9+,18-15+,19-16-,20-17-,24-21+,28-25-,31-29+,34-32-,35-33-,36-27+,43-40-,44-41-,52-49-,53-50-/t62-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C/C=C/C=C/C=C/CC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases