BMRB

Biological Magnetic Resonance Data Bank


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

M-Cresol

Graphical representations:

m-Cresol image

View large 3D structure

Molecular Formula: C7 H8 O

Natural Isotopic Abundance Mass: 108.13782

Mono-Isotopic Molecular Masses:

  • C12N14: 108.0575148789
  • C13N14: 115.0809987435
  • C12N15: 108.0575148789
  • C13N15: 115.0809987435

InChI String: InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3

canonical and isomeric SMILES: CC1=CC(=CC=C1)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
3-methylphenol

PubChem Substance (SID):   85165148   4679063   36594002
PubChem Compound (CID):   342
KEGG: Compound ID   C01467
CAS Registry IDs:   108-39-4
PDB Chemical Component   CRS
Miscellaneous Databases and IDs:   Sigma-Aldrich 65996_FLUKA   ChEBI CHEBI:17231   BioCyc CPD-112   ChemSpider 15610113   MMDB 61120.8   NMRShiftDB 10008599   CambridgeSoft Corporation 1926   ZINC ZINC00897141   UM-BBD c0282   SMID CRS   DrugBank EXPT01026   ChemDB 4667777   NIST Chemistry WebBook 1118727504

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