BMRB

Biological Magnetic Resonance Data Bank


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

p-coumaraldehyde

Graphical representations:

p-coumaraldehyde image

Molecular Formula: C9 H8 O2

Natural Isotopic Abundance Mass: 148.15862

Mono-Isotopic Molecular Masses:

  • C12N14: 148.052429501
  • C13N14: 157.0826230412
  • C12N15: 148.052429501
  • C13N15: 157.0826230412

InCHi String: InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+

canonical SMILES: C1=CC(=CC=C1C=CC=O)O

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

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
(E)-3-(4-hydroxyphenyl)prop-2-enal

PUBCHEM iupac TRADITIONAL NAME
(E)-3-(4-hydroxyphenyl)acrolein

PUBCHEM iupac CAS NAME
(E)-3-(4-hydroxyphenyl)-2-propenal

PubChem Substance (SID):   85165379   57390351   593924
PubChem Compound (CID):   641301
KEGG: Compound ID   C05608
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   NMRShiftDB 10024834   BioCyc COUMARALDEHYDE   MMCD cq_03147

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.