Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Lignin_cw_compound_172 synonyms

1,2-diguaiacylpropane-1,3-diol tetraacetate


Graphical representations:


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Molecular Formula: C25H28O10

Natural Isotopic Abundance Mass: 488.48382

Mono-Isotopic Molecular Masses:

  • C12N14: 488.1682471198
  • C13N14: 513.2521180648
  • C12N15: 488.1682471198
  • C13N15: 513.2521180648

InChI string: InChI=1S/C25H28O10/c1-14(26)32-13-20(18-7-9-21(33-15(2)27)23(11-18)30-5)25(35-17(4)29)19-8-10-22(34-16(3)28)24(12-19)31-6/h7-12,20,25H,13H2,1-6H3/t20-,25+/m1/s1

USDA_NMR_database: 172

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,