Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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S-b-S-b-SA (acetate)

Lignin_cw_compound_193 synonyms

dimethoxy phenyl acetate trimer


Graphical representations:


View large 3D structure

Molecular Formula: C45H54O20

Natural Isotopic Abundance Mass: 914.89826

Mono-Isotopic Molecular Masses:

  • C12N14: 914.3208441754
  • C13N14: 959.4718118764
  • C12N15: 914.3208441754
  • C13N15: 959.4718118764

InChI string: InChI=1S/C45H54O20/c1-24(46)58-15-13-14-30-16-33(52-7)44(34(17-30)53-8)64-39(22-59-25(2)47)42(62-28(5)50)32-20-37(56-11)45(38(21-32)57-12)65-40(23-60-26(3)48)41(61-27(4)49)31-18-35(54-9)43(63-29(6)51)36(19-31)55-10/h13-14,16-21,39-42H,15,22-23H2,1-12H3/b14-13+/t39-,40+,41+,42-/m0/s1

USDA_NMR_database: 193

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,