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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Trans-Cinnamic Acid

Trans-Cinnamic Acid synonyms

trans-Cinnamate; trans-Cinnamic acid

Wikipedia:

Graphical representations:

trans-Cinnamic acid image

View large 3D structure

Molecular Formula: C9 H8 O2

Natural Isotopic Abundance Mass: 148.1586200000

Mono-Isotopic Molecular Masses:

  • C12N14: 148.052429501
  • C13N14: 157.082623041
  • C12N15: 148.052429501
  • C13N15: 157.082623041

InChI String: InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+

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

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

IUPAC
(E)-3-phenylprop-2-enoic acid

IUPAC traditional: IUPAC cas: IUPAC openeye
cinnamic acid

PubChem Substance (SID):   85164956   3713
PubChem Compound (CID):   444539
KEGG: Compound ID   C00423
CAS Registry IDs:   140-10-3
PDB Chemical Component   TCA
Miscellaneous Databases and IDs:   CHEBI 15669

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