BMRB

Biological Magnetic Resonance Data Bank


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

Saligenin

Graphical representations:

saligenin 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/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2

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

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
2-(hydroxymethyl)phenol

PUBCHEM iupac TRADITIONAL NAME
2-methylolphenol

PubChem Substance (SID):   111677893   150014   10537628
PubChem Compound (CID):   5146
KEGG: Compound ID   C02323
CAS Registry IDs:   90-01-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   MMCD cq_03489   ChemIDplus 000090017   EINECS 201-960-5   Beilstein Handbook Reference 4-06-00-05896   NCGC NCGC00094779-03   NIST Chemistry WebBook 3224856441   NIST 3224856441

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