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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Coniferyl Alcohol

Graphical representations:

coniferyl alcohol image

View large 3D structure

Molecular Formula: C10 H12 O3

Natural Isotopic Abundance Mass: 180.20048

Mono-Isotopic Molecular Masses:

  • C12N14: 180.0786442515
  • C13N14: 190.1121926295
  • C12N15: 180.0786442515
  • C13N15: 190.1121926295

InChI String: InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+

canonical SMILES: COC1=C(C=CC(=C1)C=CCO)O

isomeric SMILES: COC1=C(C=CC(=C1)/C=C/CO)O

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenol

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenol

PubChem Substance (SID):   85165372   8145417   1916747
PubChem Compound (CID):   1549095
KEGG: Compound ID   C00590
CAS Registry IDs:   458-35-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChEBI CHEBI:17745   ChemSpider 1266063   NIST 2958987793   ZINC ZINC01532694   NIST Chemistry WebBook 2958987793   MMCD cq_00420

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