BMRB

Biological Magnetic Resonance Data Bank


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

4-Hydroxycinnamic Acid

4-Hydroxycinnamic Acid bmse000150 - Data bmst000090 - Theory

4_hydroxycinnamic_acid synonyms

Hydroxycinnamic acid; BRN 2207383; 4-Hydroxycinnamate; 4-Coumarate; p-Hydroxyphenylacrylic acid; Cinnamic acid, p-hydroxy-; P-COUMARIC ACID; beta-(4-Hydroxyphenyl)acrylic acid; 4-Coumaric acid; p-Hydroxycinnamic acid; p-Coumaric acid

Wikipedia:

Graphical representations:

4_hydroxycinnamic_acid

View large 3D structure

Molecular Formula: C9H8O3

Natural Isotopic Abundance Mass: 164.1580200000

Mono-Isotopic Molecular Masses:

  • C12N14: 164.047344123
  • C13N14: 173.077537663
  • C12N15: 164.047344123
  • C13N15: 173.077537663

InChI string: InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/f/h11H

IUPAC: 3-(4-hydroxyphenyl)prop-2-enoic acid

PubChem Compound (CID): 322
KEGG Compound ID: C00811
CAS Registry number: 7400-08-0
ChEBI: 32374
EINECS: 231-000-0
Beilstein Handbook Reference: 4-10-00-01005
NSC: 59260

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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)