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_168

Lignin_cw_compound_168 synonyms

1-(3,4-dimethoxyphenyl)-2-(4-carboxymethylphenoxy)propan-1,3-diol

Wikipedia:

Graphical representations:

lignin_cw_compound_168 image

View large 3D structure

Molecular Formula: C18 H20 O6

Natural Isotopic Abundance Mass: 332.3478

Mono-Isotopic Molecular Masses:

  • C12N14: 332.1259883746
  • C13N14: 350.186375455
  • C12N15: 332.1259883746
  • C13N15: 350.186375455

InChI String: InChI=1S/C18H20O6/c1-22-15-8-5-13(9-16(15)23-2)18(21)17(11-20)24-14-6-3-12(10-19)4-7-14/h3-10,17-18,20-21H,11H2,1-2H3/t17-,18-/m0/s1

Canonical and Isomeric SMILES: COC1=C(C=C(C=C1)C(C(CO)OC2=CC=C(C=C2)C=O)O)OC

Beilstein
1-(3,4-dimethoxyphenyl)-2-(4-carboxymethylphenoxy)propan-1,3-diol

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 168
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