BMRB

Biological Magnetic Resonance Data Bank


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

Sinapaldehyde

Graphical representations:

sinapaldehyde image

Molecular Formula: C11 H12 O4

Natural Isotopic Abundance Mass: 208.21058

Mono-Isotopic Molecular Masses:

  • C12N14: 208.0735588736
  • C13N14: 219.1104620894
  • C12N15: 208.0735588736
  • C13N15: 219.1104620894

InCHi String: InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+

canonical SMILES: COC1=CC(=CC(=C1O)OC)C=CC=O

isomeric SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C=O

PUBCHEM iupac NAME
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal

PUBCHEM iupac TRADITIONAL NAME
(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrolein

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enal

PUBCHEM iupac CAS NAME
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenal

PubChem Substance (SID):   85165374   10537235   39289825
PubChem Compound (CID):   5280802
KEGG: Compound ID   C05610
CAS Registry IDs:   4206-58-0
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChEBI CHEBI:27949   ChemSpider 4444359   NIST Chemistry WebBook 647569892   MMCD cq_03148

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.