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

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.