In-Silico Structure Database (LMISSD)

Common Name
TG(18:4(6Z,9Z,12Z,15Z)/18:3(6Z,9Z,12Z)/33:0)
Systematic Name
1-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-3-tritriacontanoyl-sn-glycerol
LM ID
LMGL0301D2C4
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1086.955440
Formula
C72H126O6
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)
AQHNGFMYUFFUKH-VXVDDJIJSA-N
InChi (Click to copy)
InChI=1S/C72H126O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-45-47-50-53-56-59-62-65-71(74)77-68-69(78-72(75)66-63-60-57-54-51-48-44-27-24-21-18-15-12-9-6-3)67-76-70(73)64-61-58-55-52-49-46-43-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,26-27,43-44,49,51-52,54,69H,4-7,9-10,12-16,19,22-25,28-42,45-48,50,53,55-68H2,1-3H3/b11-8-,20-17-,21-18-,43-26-,44-27-,52-49-,54-51-/t69-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases