Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Apocynol synonyms

Apocynol; 1-(4-hydroxy-3-methoxyphenyl)ethanol


Graphical representations:

Apocynol image

View large 3D structure

Molecular Formula: C9 H12 O3

Natural Isotopic Abundance Mass: 168.18978

Mono-Isotopic Molecular Masses:

  • C12N14: 168.0786442515
  • C13N14: 177.1088377917
  • C12N15: 168.0786442515
  • C13N15: 177.1088377917

InChI String: InChI=1S/C9H12O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-6,10-11H,1-2H3/t6-/m1/s1

Canonical and Isomeric SMILES: CC(C1=CC(=C(C=C1)O)OC)O


PubChem Substance (SID):   111677908
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 11
Miscellaneous Databases and IDs:   n/a

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,