BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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1,4-dihydroxy-2-naphthanoic Acid

Graphical representations:

1,4-dihydroxy-2-naphthanoic acid image

View large 3D structure

Molecular Formula: C11 H8 O4

Natural Isotopic Abundance Mass: 204.17882

Mono-Isotopic Molecular Masses:

  • C12N14: 204.0422587452
  • C13N14: 215.079161961
  • C12N15: 204.0422587452
  • C13N15: 215.079161961

InChI String: InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)

canonical and isomeric SMILES: C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O

PUBCHEM iupac CAS NAME
1,4-dihydroxy-2-naphthalenecarboxylic acid

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
1,4-dihydroxynaphthalene-2-carboxylic acid

PUBCHEM iupac TRADITIONAL NAME
1,4-dihydroxy-2-naphthoic acid

PubChem Substance (SID):   10425739   111677826   24856853
PubChem Compound (CID):   671
KEGG: Compound ID   C03657
CAS Registry IDs:   31519-22-9
PDB Chemical Component   DNA
Miscellaneous Databases and IDs:   ChEBI CHEBI:18094   ChemDB 4562741   EPA DSSTox 37784   MDL MFCD00010370   MMCD cq_02168   NIST 501546681   Sigma-Aldrich 281255_ALDRICH

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