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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4-Hydroxy-3-methoxycinnamaldehyde

Graphical representations:

4-Hydroxy-3-methoxycinnamaldehyde image

View large 3D structure

Molecular Formula: C10 H10 O3

Natural Isotopic Abundance Mass: 178.1846

Mono-Isotopic Molecular Masses:

  • C12N14: 178.0629941873
  • C13N14: 188.0965425653
  • C12N15: 178.0629941873
  • C13N15: 188.0965425653

InChI String: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+

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

isomeric SMILES: COC1=C(C=CC(=C1)\C=C\C=O)O

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal

PUBCHEM iupac TRADITIONAL NAME
(E)-3-(4-hydroxy-3-methoxy-phenyl)acrolein

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enal

PubChem Substance (SID):   111677741   8143515   39289633
PubChem Compound (CID):   5280536
KEGG: Compound ID   C02666
CAS Registry IDs:   458-36-6
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 382051_ALDRICH   ChEBI CHEBI:16547   ChemSpider 4444167   NMRShiftDB 20040739   CambridgeSoft Corporation 1815   NIST Chemistry WebBook 469449989

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