In-Silico Structure Database (LMISSD)

Common Name
TG(29:0/26:2(5E,9Z)/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-nonacosanoyl-2-(5Z,9E-hexacosadienoyl)-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycerol
LM ID
LMGL0301J1BN
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1145.033690
Formula
C76H136O6
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)
ZKQLRXHXSKYNQW-MQSNSKAMSA-N
InChi (Click to copy)
InChI=1S/C76H136O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-37-38-40-41-43-45-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-46-44-42-39-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,46-47,49,53,56,58,61,73H,4-8,10-11,13-17,19-20,22-26,28-45,48,50-52,54-55,57,59-60,62-72H2,1-3H3/b12-9-,21-18-,47-27-,49-46-,56-53-,61-58+/t73-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCC/C=C/CC/C=C\CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases