In-Silico Structure Database (LMISSD)

Common Name
TG(16:1(9Z)/10:0/18:2(9E,11E))
Systematic Name
1-(9Z-hexadecenoyl)-2-decanoyl-3-(9E,11E-octadecadienoyl)-sn-glycerol
LM ID
LMGL0301ARGM
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
744.626790
Formula
C47H84O6
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)
HCYXIXOJAUJPRW-VWQHFXDKSA-N
InChi (Click to copy)
InChI=1S/C47H84O6/c1-4-7-10-13-16-18-20-22-23-25-27-29-32-34-37-40-46(49)52-43-44(53-47(50)41-38-35-30-15-12-9-6-3)42-51-45(48)39-36-33-31-28-26-24-21-19-17-14-11-8-5-2/h18-23,44H,4-17,24-43H2,1-3H3/b20-18+,21-19-,23-22+/t44-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C/C=C/CCCCCC)[C@]([H])(OC(CCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O

References

Other Databases