In-Silico Structure Database (LMISSD)

Common Name
TG(31:0/26:2(5Z,9E)/31:0)
Systematic Name
1,3-di-hentriacontanoyl-2-(5Z,9E-hexacosadienoyl)-sn-glycerol
LM ID
LMGL0301KB1U
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1363.331040
Formula
C91H174O6
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)
AFEGCMTUMMDMGL-WCTXCTNXSA-N
InChi (Click to copy)
InChI=1S/C91H174O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-42-44-46-48-51-53-56-59-62-65-68-71-74-77-80-83-89(92)95-86-88(97-91(94)85-82-79-76-73-70-67-64-61-58-55-50-39-36-33-30-27-24-21-18-15-12-9-6-3)87-96-90(93)84-81-78-75-72-69-66-63-60-57-54-52-49-47-45-43-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h61,64,73,76,88H,4-60,62-63,65-72,74-75,77-87H2,1-3H3/b64-61+,76-73-
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C\CC/C=C/CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases