Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Pyrrole-2-carboxylic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C20H30O2

Natural Isotopic Abundance Mass: 302.451

Mono-Isotopic Molecular Masses:

  • C12N14: 302.2245802072
  • C13N14: 322.2916769632
  • C12N15: 302.2245802072
  • C13N15: 322.2916769632

InChI string: InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1

PubChem Compound (CID): 10569
CAS Registry number: 14351-66-7 13463-98-4 6798-76-1 66104-40-3 23250-44-4 10248-55-2 67816-10-8 66104-41-4 514-10-3 72452-62-1
Sigma-Aldrich: A9424_SIGMA
ChEBI: CHEBI:28987
ChemBank: NCI60_002007
ChemIDplus: 000514103
ChemSpider: 10127
EINECS: 208-178-3
CCRIS: 3183
EPA DSSTox: 2047
LipidMAPS: LMPR01040063
KEGG Compound ID: C06087

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,