BMRB

Biological Magnetic Resonance Data Bank


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

P-Anisic_acid

Graphical representations:

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

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

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
4-methoxybenzoic acid

PubChem Substance (SID):   85165154   158207   594740
PubChem Compound (CID):   7478
KEGG: Compound ID   C02519
CAS Registry IDs:   100-09-4   1335-08-6
PDB Chemical Component   ANN
Miscellaneous Databases and IDs:   Sigma-Aldrich 84688_FLUKA   ChEBI CHEBI:40813   ChemBank NCIOpen2_004706   ChemIDplus 001335086   MMDB 38030.6   EINECS 215-618-8   NMRShiftDB 10024826   CambridgeSoft Corporation 574   DrugBank EXPT00523   ChemDB 5083746   NIST Chemistry WebBook 1247760877

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