BMRB

Biological Magnetic Resonance Data Bank


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

Pyrrole-2-carboxylic Acid

Graphical representations:

pyrrole-2-carboxylic acid image

Molecular Formula: C20 H30 O2

Natural Isotopic Abundance Mass: 302.451

Mono-Isotopic Molecular Masses:

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

InCHi String:

Canonical SMILES: CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C

Isomeric SMILES: CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
pyrrole-2-carboxylic acid

PubChem Substance (SID):   8144886   29229049   24891449
PubChem Compound (CID):   10569
KEGG: Compound ID   C06087
CAS Registry IDs:   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
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   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

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.