BMRB

Biological Magnetic Resonance Data Bank


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

trans-3-hexenedioic acid

Graphical representations:

trans-3-hexenedioic acid image

Molecular Formula: C6 H8 O4

Natural Isotopic Abundance Mass: 144.12532

Mono-Isotopic Molecular Masses:

  • C12N14: 144.0422587452
  • C13N14: 150.062387772
  • C12N15: 144.0422587452
  • C13N15: 150.062387772

InCHi String: InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+

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

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

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
(E)-hex-3-enedioic acid

PUBCHEM iupac CAS NAME
(E)-3-hexenedioic acid

PubChem Substance (SID):   85165369   39378419   24895483
PubChem Compound (CID):   5351896
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich H17856_ALDRICH   ChemSpider 4508880   NIST Chemistry WebBook 879893650   MMCD cq_10587   MDL MFCD00002785

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.