In-Silico Structure Database (LMISSD)

Common Name
TG(38:0/26:2(5Z,9E)/27:0)
Systematic Name
1-octatriacontanoyl-2-(5Z,9E-hexacosadienoyl)-3-heptacosanoyl-sn-glycerol
LM ID
LMGL0301LC89
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1405.377990
Formula
C94H180O6
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)
BSZVGPNYOPXPTC-QTMKVPEMSA-N
InChi (Click to copy)
InChI=1S/C94H180O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-42-43-44-45-46-47-48-49-50-51-52-55-57-60-63-66-69-72-75-78-81-84-87-93(96)99-90-91(100-94(97)88-85-82-79-76-73-70-67-64-61-58-53-39-36-33-30-27-24-21-18-15-12-9-6-3)89-98-92(95)86-83-80-77-74-71-68-65-62-59-56-54-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h64,67,76,79,91H,4-63,65-66,68-75,77-78,80-90H2,1-3H3/b67-64+,79-76-/t91-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C\CC/C=C/CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases