BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

Lignin_cw_compound_3012

Lignin_cw_compound_3012 bmse010517 - Data

Lignin_cw_compound_3012 synonyms

Acetic acid 3-acetoxy-3-(4-acetoxy-3-methoxyphenyl)-2-{4-[1,3-diacetoxy-2-(4-acetoxy-3-methoxyphenyl)propyl]-2-methoxyphenoxy}

Wikipedia:

Graphical representations:

lignin_cw_compound_3012

View large 3D structure

Molecular Formula: C37H40O14

Natural Isotopic Abundance Mass: 708.7051

Mono-Isotopic Molecular Masses:

  • C12N14: 708.2418059934
  • C13N14: 745.365934992
  • C12N15: 708.2418059934
  • C13N15: 745.365934992

InChI string: InChI=1S/C37H40O14/c1-19(38)46-17-28(24-9-11-30(48-21(3)40)32(14-24)43-6)36(50-23(5)42)26-13-27-29(18-47-20(2)39)35(51-37(27)34(16-26)45-8)25-10-12-31(49-22(4)41)33(15-25)44-7/h9-16,28-29,35-36H,17-18H2,1-8H3/t28-,29-,35+,36+/m0/s1

USDA_NMR_database: 3012

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)