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_1023

Lignin_cw_compound_1023 bmse010277 - Data

Lignin_cw_compound_1023 synonyms

3-(4-acetoxyphenyl) acrylic acid 4-[1,3-diacetoxy-2- (2-methoxyphenoxy) propyl] phenyl ester

Wikipedia:

Graphical representations:

lignin_cw_compound_1023

View large 3D structure

Molecular Formula: C32H32O11

Natural Isotopic Abundance Mass: 592.58988

Mono-Isotopic Molecular Masses:

  • C12N14: 592.1944618703
  • C13N14: 624.3018166799
  • C12N15: 592.1944618703
  • C13N15: 624.3018166799

InChI string: InChI=1S/C32H32O11/c1-20(33)39-19-30(42-27-9-7-6-8-26(27)37-4)32(41-22(3)35)24-13-16-28(29(18-24)38-5)43-31(36)17-12-23-10-14-25(15-11-23)40-21(2)34/h6-18,30,32H,19H2,1-5H3/b17-12+/t30-,32-/m0/s1

USDA_NMR_database: 1023

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)