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_2016 synonyms


Graphical representations:


View large 3D structure

Molecular Formula: C38H42O13

Natural Isotopic Abundance Mass: 706.73228

Mono-Isotopic Molecular Masses:

  • C12N14: 706.2625414355
  • C13N14: 744.3900252719
  • C12N15: 706.2625414355
  • C13N15: 744.3900252719

InChI string: InChI=1/C38H42O13/c1-8-46-37(42)18-13-28-12-16-32(34(21-28)44-6)51-38(29-14-17-30(49-26(4)41)35(22-29)45-7)36(23-48-25(3)40)50-31-15-11-27(20-33(31)43-5)10-9-19-47-24(2)39/h9-18,20-22,36,38H,8,19,23H2,1-7H3/b10-9+,18-13+/t36-,38+/m0/s1

USDA_NMR_database: 2016

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,