In-Silico Structure Database (LMISSD)

Common Name
TG(16:1(9Z)/39:0/37:0)
Systematic Name
1-(9Z-hexadecenoyl)-2-nonatriacontanoyl-3-heptatriacontanoyl-sn-glycerol
LM ID
LMGL0301AWQ6
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1421.409290
Formula
C95H184O6
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)
NFSHPQZVQNDWLP-RIIMYLQWSA-N
InChi (Click to copy)
InChI=1S/C95H184O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-39-41-43-45-47-48-50-52-54-56-58-60-62-64-66-68-71-74-77-80-83-86-89-95(98)101-92(90-99-93(96)87-84-81-78-75-72-69-24-21-18-15-12-9-6-3)91-100-94(97)88-85-82-79-76-73-70-67-65-63-61-59-57-55-53-51-49-46-44-42-40-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h21,24,92H,4-20,22-23,25-91H2,1-3H3/b24-21-/t92-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O

References

Other Databases