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_192 synonyms

4-acetoxy-3-methoxy benzoic acid


Graphical representations:

lignin_cw_compound_192 image

View large 3D structure

Molecular Formula: C10 H10 O5

Natural Isotopic Abundance Mass: 210.1834

Mono-Isotopic Molecular Masses:

  • C12N14: 210.0528234315
  • C13N14: 220.0863718095
  • C12N15: 210.0528234315
  • C13N15: 220.0863718095

InChI String: InChI=1S/C10H10O5/c1-6(11)15-8-4-3-7(10(12)13)5-9(8)14-2/h3-5H,1-2H3,(H,12,13)

Canonical and Isomeric SMILES: SMILES_STRING

4-acetoxy-3-methoxy benzoic acid

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 192
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,