In-Silico Structure Database (LMISSD)

Common Name
TG(17:1(9Z)/20:4(5E,8E,11E,14E)/18:2(9E,12E))
Systematic Name
1-(9Z-heptadecenoyl)-2-(5E,8E,11E,14E-eicosatetraenoyl)-3-(9E,12E-octadecadienoyl)-sn-glycerol
LM ID
LMGL0301A4WT
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
890.736340
Formula
C58H98O6
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)
NWMXTNZDTOSCKC-YBIMHSLMSA-N
InChi (Click to copy)
InChI=1S/C58H98O6/c1-4-7-10-13-16-19-22-25-28-29-31-34-37-40-43-46-49-52-58(61)64-55(53-62-56(59)50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16-17,19-20,24-28,30-31,34,40,43,55H,4-15,18,21-23,29,32-33,35-39,41-42,44-54H2,1-3H3/b19-16+,20-17+,27-24-,28-25+,30-26+,34-31+,43-40+/t55-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)[C@]([H])(OC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O)COC(CCCCCCC/C=C\CCCCCCC)=O

References

Other Databases