BMRB

Biological Magnetic Resonance Data Bank


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

3-(1H-indol-3-yl)prop-2-enoic Acid

3-(1H-indol-3-yl)prop-2-enoic Acid bmse001114 - Data

3-(1H-indol-3-yl)prop-2-enoic Acid synonyms

3-Indoleacrylic acid

Wikipedia:

Graphical representations:

3-(1H-indol-3-yl)prop-2-enoic acid image

View large 3D structure

Molecular Formula: C11H9NO2

Natural Isotopic Abundance Mass: 187.19466

Mono-Isotopic Molecular Masses:

  • C12N14: 187.063328533
  • C13N14: 198.100231751
  • C12N15: 188.060363426
  • C13N15: 199.097266644

InChI String: InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+

SMILES:

PubChem Substance (SID):   n/a
PubChem Compound (CID):   5375048
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   MMCD cq_17421

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