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-(2-Hydroxyphenyl)propionic acid

Graphical representations:

3-(2-Hydroxyphenyl)propionic acid image

Molecular Formula: C9 H10 O3

Natural Isotopic Abundance Mass: 166.1739

Mono-Isotopic Molecular Masses:

  • C12N14: 166.0629941873
  • C13N14: 175.0931877275
  • C12N15: 166.0629941873
  • C13N15: 175.0931877275

InCHi String: InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)

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

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
3-(2-hydroxyphenyl)propanoic acid

PUBCHEM iupac TRADITIONAL NAME
3-(2-hydroxyphenyl)propionic acid

PubChem Substance (SID):   85165131   215100   2936
PubChem Compound (CID):   873
KEGG: Compound ID   C01198
CAS Registry IDs:   495-78-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Thomson Pharma 01418127   ChemIDplus 000495783   BioCyc MELILOTATE   ChEBI CHEBI:16104   CambridgeSoft Corporation 6136   Sigma-Aldrich 393533_ALDRICH

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.