BMRB

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_3017

Graphical representations:

lignin_cw_compound_3017

View large 3D structure

Molecular Formula: C20H20O6

Natural Isotopic Abundance Mass: 356.3692

Mono-Isotopic Molecular Masses:

  • C12N14: 356.1259883746
  • C13N14: 376.1930851306
  • C12N15: 356.1259883746
  • C13N15: 376.1930851306

InChI string: InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14-,19-/m0/s1

USDA_NMR_database: 3017

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, https://www.nature.com/articles/sdata201773)