Lignin_cw_compound_2062

Lignin_cw_compound_2062 bmse010315 - Data

Lignin_cw_compound_2062 synonyms

Methyl 7-hydroxy-5-methoxy-1-(4-hydroxy-3-methoxyphenyl)- trans-1,1-dihydronapthalene-3-carboxylic Acid 2-carboxylate

Wikipedia:

Graphical representations:

lignin_cw_compound_2062

View large 3D structure

Molecular Formula: C21H20O8

Natural Isotopic Abundance Mass: 400.3787

Mono-Isotopic Molecular Masses:

  • C12N14: 400.1158176188
  • C13N14: 421.1862692126
  • C12N15: 400.1158176188
  • C13N15: 421.1862692126

InChI string: InChI=1S/C21H20O8/c1-27-16-7-10(4-5-14(16)22)18-12-9-15(23)17(28-2)8-11(12)6-13(20(24)25)19(18)21(26)29-3/h4-9,18-19,22-23H,1-3H3,(H,24,25)/t18-,19-/m0/s1

USDA_NMR_database: 2062

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)