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Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Lignin_cw_compound_154

Lignin_cw_compound_154 synonyms

1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)- ethanone

Wikipedia:

Graphical representations:

lignin_cw_compound_154 image

View large 3D structure

Molecular Formula: C16 H16 O5

Natural Isotopic Abundance Mass: 288.29524

Mono-Isotopic Molecular Masses:

  • C12N14: 288.0997736241
  • C13N14: 304.1534510289
  • C12N15: 288.0997736241
  • C13N15: 304.1534510289

InChI String: InChI=1/C16H16O5/c1-19-14-5-3-4-6-15(14)21-10-13(18)11-7-8-12(17)16(9-11)20-2/h3-9,17H,10H2,1-2H3

Canonical and Isomeric SMILES: SMILES_STRING

Beilstein
1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)- ethanone

PubChem Substance (SID):   n/a
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 154
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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