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:


View large 3D structure

Molecular Formula: C9H10O5

Natural Isotopic Abundance Mass: 198.1727

Mono-Isotopic Molecular Masses:

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

InChI string: InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m1/s1

PubChem Compound (CID): 1245
CAS Registry number: 55-10-7
Sigma-Aldrich: H0131_SIGMA
ChEBI: CHEBI:20106
University of Pittsburgh Molecular Library Screening Center: 78
KEGG Compound ID: C05584
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.

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,