BMRB

Biological Magnetic Resonance Data Bank


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

Acetylenedicarboxylic Acid

Graphical representations:

Acetylenedicarboxylic acid image

View large 3D structure

Molecular Formula: C4 H2 O4

Natural Isotopic Abundance Mass: 114.05628

Mono-Isotopic Molecular Masses:

  • C12N14: 113.9953085526
  • C13N14: 118.0087279038
  • C12N15: 113.9953085526
  • C13N15: 118.0087279038

InChI String: InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)

canonical and isomeric SMILES: C(#CC(=O)O)C(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
but-2-ynedioic acid

PubChem Substance (SID):   85165208   10507905   6008608
PubChem Compound (CID):   371
KEGG: Compound ID   C03248
CAS Registry IDs:   928-04-1   142-45-0
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich A15207_ALDRICH   ChEBI CHEBI:30781   BioCyc CPD-1831   ChemIDplus 000142450   ChemSpider 13872839   EINECS 205-536-0   NMRShiftDB 10009099   DTP/NCI 631597   ChemDB 6679765   NIST Chemistry WebBook 1891196854

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