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_126 synonyms

1-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)ethanol; Unnamed


Graphical representations:

lignin_cw_compound_126 image

View large 3D structure

Molecular Formula: C16 H18 O5

Natural Isotopic Abundance Mass: 290.31112

Mono-Isotopic Molecular Masses:

  • C12N14: 290.1154236883
  • C13N14: 306.1691010931
  • C12N15: 290.1154236883
  • C13N15: 306.1691010931

InChI String: InChI=1S/C16H18O5/c1-19-14-5-3-4-6-15(14)21-10-13(18)11-7-8-12(17)16(9-11)20-2/h3-9,13,17-18H,10H2,1-2H3/t13-/m1/s1

Canonical and Isomeric SMILES: SMILES_STRING

To be defined

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 126
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,