Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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4-Hydroxycinnamic Acid

Graphical representations:

4-Hydroxycinnamic acid image

View large 3D structure

Molecular Formula: C9 H8 O3

Natural Isotopic Abundance Mass: 164.1580200000

Mono-Isotopic Molecular Masses:

  • C12N14: 164.047344123
  • C13N14: 173.077537663
  • C12N15: 164.047344123
  • C13N15: 173.077537663

InChI String: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+

isomeric and canonical SMILES: C1=CC(=CC=C1C=CC(=O)O)O

IUPAC: IUPAC cas: IUPAC openeye: IUPAC systematic
3-(4-hydroxyphenyl)prop-2-enoic acid

IUPAC traditional
3-(4-hydroxyphenyl)acrylic acid

PubChem Substance (SID):   111677728   166410   4069
PubChem Compound (CID):   322
KEGG: Compound ID   C00811
CAS Registry IDs:   7400-08-0
PDB Chemical Component   HC4
Miscellaneous Databases and IDs:   CHEBI 32374   EINECS 231-000-0   Beilstein Handbook Reference 4-10-00-01005   NSC 59260

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,