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-hydroxymandelic Acid

Graphical representations:

3-hydroxymandelic acid image

Molecular Formula: C8 H8 O4

Natural Isotopic Abundance Mass: 168.14672

Mono-Isotopic Molecular Masses:

  • C12N14: 168.0422587452
  • C13N14: 176.0690974476
  • C12N15: 168.0422587452
  • C13N15: 176.0690974476

InCHi String:

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

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
2-hydroxy-2-(3-hydroxyphenyl)acetic acid

PUBCHEM iupac SYSTEMATIC NAME
2-hydroxy-2-(3-hydroxyphenyl)ethanoic acid

PubChem Substance (SID):   85165353   663806   24879178
PubChem Compound (CID):   86957
KEGG: Compound ID   n/a
CAS Registry IDs:   17119-15-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 55520_FLUKA   ChemIDplus 017119152   EINECS 241-182-3   ChemDB 6046659   NIST 3320276251   MMCD cq_10776   MDL MFCD00042723

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.