BMRB

Biological Magnetic Resonance Data Bank


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

Cis-aconitic Acid

Graphical representations:

cis-aconitic acid image

Molecular Formula: C6 H6 O6

Natural Isotopic Abundance Mass: 174.10824

Mono-Isotopic Molecular Masses:

  • C12N14: 174.0164379252
  • C13N14: 180.036566952
  • C12N15: 174.0164379252
  • C13N15: 180.036566952

InCHi String:

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

isomeric SMILES: C(/C(=C/C(=O)O)/C(=O)O)C(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
(Z)-prop-1-ene-1,2,3-tricarboxylic acid

PUBCHEM iupac CAS NAME
(Z)-1-propene-1,2,3-tricarboxylic acid

PubChem Substance (SID):   111677841   10324664   3707
PubChem Compound (CID):   643757
KEGG: Compound ID   C00417
CAS Registry IDs:   585-84-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich A3412_SIGMA   ChEBI CHEBI:32805   Emory University Molecular Libraries Screening Center NCI7616   NIST Chemistry WebBook 1360014820   NIST 1360014820   CAS 585-84-2   MDL MFCD00063184

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.