BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Methyl 4-hydroxybenzoate

Methyl 4-hydroxybenzoate synonyms

Methyl 4-hydroxybenzoate; 4-hydroxybenzoic acid methyl ester

Wikipedia:

Graphical representations:

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

Canonical and Isomeric SMILES: COC(C1=CC=C(C=C1)O)=O

Beilstein
Methyl 4-hydroxybenzoate

PubChem Substance (SID):   111677915
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   MPB
NMR Lignin Database 18
Miscellaneous Databases and IDs:   n/a

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