Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Trans-2-Hydroxycinnamic Acid

Graphical representations:


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Molecular Formula: C9H8O3

Natural Isotopic Abundance Mass: 164.15802

Mono-Isotopic Molecular Masses:

  • C12N14: 164.0473441231
  • C13N14: 173.0775376633
  • C12N15: 164.0473441231
  • C13N15: 173.0775376633

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

PubChem Compound (CID): 637540
CAS Registry number: 583-17-5 614-60-8
Sigma-Aldrich: 28170_FLUKA
ChEBI: CHEBI:18125
ChemSpider: 553146
NMRShiftDB: 10008842
CambridgeSoft Corporation: 1901
KEGG Compound ID: C03549
NIST Chemistry WebBook: 547074069
PDB Compound ID: 2HC

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,