BMRB

Biological Magnetic Resonance Data Bank


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

4-hydroxy-3-methoxymandelic Acid

Graphical representations:

4-hydroxy-3-methoxymandelic acid image

Molecular Formula: C9 H10 O5

Natural Isotopic Abundance Mass: 198.1727

Mono-Isotopic Molecular Masses:

  • C12N14: 198.0528234315
  • C13N14: 207.0830169717
  • C12N15: 198.0528234315
  • C13N15: 207.0830169717

InCHi String:

canonical and isomeric SMILES: COC1=C(C=CC(=C1)C(C(=O)O)O)O

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)acetic acid

PUBCHEM iupac SYSTEMATIC NAME
2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)ethanoic acid

PubChem Substance (SID):   17405164   10422114   85305368
PubChem Compound (CID):   1245
KEGG: Compound ID   C05584
CAS Registry IDs:   55-10-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich H0131_SIGMA   ChEBI CHEBI:20106   University of Pittsburgh Molecular Library Screening Center 78   Emory University Molecular Libraries Screening Center EU-0100602   NIST 1766930339   MMCD cq_03129   MDL MFCD00004235

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.