Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Methyl P-Coumarate

Methyl P-Coumarate synonyms

Methyl p-Coumarate; methyl 4-hydroxycinnamate


Graphical representations:

Methyl p-Coumarate image

View large 3D structure

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(12)7-4-8-2-5-9(11)6-3-8/h2-7,11H,1H3/b7-4+

Canonical and Isomeric SMILES: COC(C=CC1=CC=C(C=C1)O)=O

Methyl p-Coumarate

PubChem Substance (SID):   111678058
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 61
Miscellaneous Databases and IDs:   n/a

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,