BMRB

Biological Magnetic Resonance Data Bank


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

Salicylate

Graphical representations:

Salicylate image

View large 3D structure

Molecular Formula: C7 H6 O3

Natural Isotopic Abundance Mass: 138.1207400000

Mono-Isotopic Molecular Masses:

  • C12N14: 138.031694059
  • C13N14: 145.055177923
  • C12N15: 138.031694059
  • C13N15: 145.055177923

InChI String: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)

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

IUPAC: IUPAC traditional: IUPAC openeye: IUPAC cas: IUPAC systematic
2-hydroxybenzoic acid

PubChem Substance (SID):   85165059   149174   4063
PubChem Compound (CID):   338
KEGG: Compound ID   C00805
CAS Registry IDs:   7681-06-3   8052-31-1   69-72-7
PDB Chemical Component   SAL
Miscellaneous Databases and IDs:   ChemIDplus 000069727   EINECS 200-712-3   Caswell No. 731   CCRIS 6714   EPA Pesticide Chemical Code 076602   HSDB 672   Beilstein Handbook Reference 4-10-00-00125

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