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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Guaiacol

Graphical representations:

Guaiacol image

View large 3D structure

Molecular Formula: C7 H8 O2

Natural Isotopic Abundance Mass: 124.13722

Mono-Isotopic Molecular Masses:

  • C12N14: 124.052429501
  • C13N14: 131.0759133656
  • C12N15: 124.052429501
  • C13N15: 131.0759133656

InChI String: InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3

canonical and isomeric SMILES: COC1=CC=CC=C1O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
2-methoxyphenol

PubChem Substance (SID):   85165225   38468729   17396564
PubChem Compound (CID):   460
KEGG: Compound ID   D00117
CAS Registry IDs:   26638-03-9   90-05-1
PDB Chemical Component   JZ3
Miscellaneous Databases and IDs:   Sigma-Aldrich G5502_SIGMA   ChEBI CHEBI:28591   BioCyc CPD-400   ChemIDplus 026638039   ChemSpider 11337764   NMRShiftDB 20035577   CambridgeSoft Corporation 4181   EPA DSSTox 13809   ZINC ZINC00001521   ChemDB 3966822   NCGC NCGC00090827-02   NIST Chemistry WebBook 198950809

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