Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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3-hydroxyphenylacetic Acid

Graphical representations:


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Molecular Formula: C8H8O3

Natural Isotopic Abundance Mass: 152.14732

Mono-Isotopic Molecular Masses:

  • C12N14: 152.0473441231
  • C13N14: 160.0741828255
  • C12N15: 152.0473441231
  • C13N15: 160.0741828255

InChI string: InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)

PubChem Compound (CID): 12122
CAS Registry number: 621-37-4
ChemIDplus: 000621374
ChEBI: CHEBI:17445
Shanghai Institute of Organic Chemistry: 3pce
ChemSpider: 16253543
NIST: 1172965363
DiscoveryGate: 12122
EINECS: 210-684-4
KEGG Compound ID: C05593
DTP/NCI: 14360
NMRShiftDB: 20096862
Sigma-Aldrich: 56130_FLUKA
ChemDB: 6690549
PDB Compound ID: 3HP

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,