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-methylsalicylic Acid

Graphical representations:

4-methylsalicylic acid image

View large 3D structure

Molecular Formula: C8 H8 O3

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/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)

canonical and isomeric SMILES: CC1=CC(=C(C=C1)C(=O)O)O

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
2-hydroxy-4-methylbenzoic acid

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
2-hydroxy-4-methyl-benzoic acid

PubChem Substance (SID):   111677767   607479   854339
PubChem Compound (CID):   5788
KEGG: Compound ID   C14103
CAS Registry IDs:   50-85-1
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 244503_ALDRICH   NIAID 018039   MMCD cq_09947   MDL MFCD00002454

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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, https://www.nature.com/articles/sdata201773