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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3,4-Dihydroxy-L-phenylalanine

Graphical representations:

3,4-Dihydroxy-L-phenylalanine image

View large 3D structure

Molecular Formula: C9 H11 N O4

Natural Isotopic Abundance Mass: 197.18794

Mono-Isotopic Molecular Masses:

  • C12N14: 197.0688078467
  • C13N14: 206.0990013869
  • C12N15: 198.0658427399
  • C13N15: 207.0960362801

InChI String: InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1

canonical SMILES: C1=CC(=C(C=C1CC(C(=O)O)N)O)O

isomeric SMILES: C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O

PUBCHEM iupac CAS NAME: PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid

PUBCHEM iupac TRADITIONAL NAME
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propionic acid

PubChem Substance (SID):   11112155   15219946   24277914
PubChem Compound (CID):   6047
KEGG: Compound ID   D00059
CAS Registry IDs:   59-92-7
PDB Chemical Component   DAH   TY3
Miscellaneous Databases and IDs:   ChEBI CHEBI:15765   ChemSpider 5824   NCGC NCGC00016270-01   Sigma-Aldrich D9628_SIGMA   Thomson Pharma 00036711

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