BMRB

Biological Magnetic Resonance Data Bank


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

3,4-Dihydroxyphenylacetic Acid

Graphical representations:

3,4-Dihydroxyphenylacetic acid image

Molecular Formula: C8 H8 O4

Natural Isotopic Abundance Mass: 168.14672

Mono-Isotopic Molecular Masses:

  • C12N14: 168.0422587452
  • C13N14: 176.0690974476
  • C12N15: 168.0422587452
  • C13N15: 176.0690974476

InCHi String: InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

canonical and isomeric SMILES: C1=CC(=C(C=C1CC(=O)O)O)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
2-(3,4-dihydroxyphenyl)acetic acid

PUBCHEM iupac SYSTEMATIC NAME
2-(3,4-dihydroxyphenyl)ethanoic acid

PubChem Substance (SID):   85165129   10399848   24438914
PubChem Compound (CID):   547
KEGG: Compound ID   C01161
CAS Registry IDs:   102-32-9
PDB Chemical Component   DHY   HAA
Miscellaneous Databases and IDs:   BioCyc CPD-782   Shanghai Institute of Organic Chemistry 3pcn   ChEBI CHEBI:41941   ChemSpider 15765504   NIST 1534838869   ChemBank NCIOpen2_000518   NCGC NCGC00093838-03   NMRShiftDB 20039580   Sigma-Aldrich 850217_ALDRICH

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.