BMRB

Biological Magnetic Resonance Data Bank


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

Trans-2-Hydroxycinnamic Acid

Graphical representations:

trans-2-Hydroxycinnamic acid image

View large 3D structure

Molecular Formula: C9 H8 O3

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+

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

isomeric SMILES: C1=CC=C(C(=C1)\C=C\C(=O)O)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
(E)-3-(2-hydroxyphenyl)prop-2-enoic acid

PUBCHEM iupac TRADITIONAL NAME
(E)-3-(2-hydroxyphenyl)acrylic acid

PubChem Substance (SID):   85165146   7986811   4905
PubChem Compound (CID):   637540
KEGG: Compound ID   C03549
CAS Registry IDs:   583-17-5   614-60-8
PDB Chemical Component   2HC
Miscellaneous Databases and IDs:   Sigma-Aldrich 28170_FLUKA   ChEBI CHEBI:18125   ChemSpider 553146   NMRShiftDB 10008842   CambridgeSoft Corporation 1901   NIST Chemistry WebBook 547074069

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