Biological Magnetic Resonance Data Bank

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

2-amino-3-methoxybenzoic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C8H9NO3

Natural Isotopic Abundance Mass: 167.16196

Mono-Isotopic Molecular Masses:

  • C12N14: 167.0582431604
  • C13N14: 175.0850818628
  • C12N15: 168.0552780536
  • C13N15: 176.082116756

InChI string: InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)

PubChem Compound (CID): 255720
CAS Registry number: 3177-80-8
Sigma-Aldrich: 340103_ALDRICH
ChEBI: CHEBI:27440
KEGG Compound ID: C05831
NMRShiftDB: 20039243
ChemDB: 6684662
DTP/NCI: 81443
MMCD: cq_03275
MDL: MFCD00075178

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,