BMRB

Biological Magnetic Resonance Data Bank


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

Coniferaldehyde

Graphical representations:

coniferaldehyde image

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
(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 iupac CAS NAME
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenal

PubChem Substance (SID):   111677754   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:   ChEBI CHEBI:16547   ChemSpider 4444167   NMRShiftDB 20040739   NIST Chemistry WebBook 469449989   MMCD cq_01629

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.