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_1028

Lignin_cw_compound_1028 bmse010282 - Data

Lignin_cw_compound_1028 synonyms

Acetic acid 4-[3-hydroxy-2-(2-methoxyphenoxy) propionyl]-2-methoxyphenyl ester

Wikipedia:

Graphical representations:

lignin_cw_compound_1028

View large 3D structure

Molecular Formula: C19H20O7

Natural Isotopic Abundance Mass: 360.3579

Mono-Isotopic Molecular Masses:

  • C12N14: 360.1209029967
  • C13N14: 379.1846449149
  • C12N15: 360.1209029967
  • C13N15: 379.1846449149

InChI string: InChI=1S/C19H20O7/c1-12(21)25-16-9-8-13(10-17(16)24-3)19(22)18(11-20)26-15-7-5-4-6-14(15)23-2/h4-10,18,20H,11H2,1-3H3/t18-/m0/s1

USDA_NMR_database: 1028

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)