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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Trans-trans-Muconic Acid
Trans-trans-Muconic Acid synonyms
Muconic acid (trans); 2,4-Hexadienedioic acid, (E,E)-; trans,trans-2,4-hexadienedioic acid; trans,trans-Buta-1,3-diene-1,4-dicarboxylic acid; (E,E)-2,4-hexadienedioic acid; muconic acid; trans, trans-Muconic acid; 1,3-Butadiene-1,4-dicarboxylic acid; trans,trans-1,3-butadiene-1,4-dicarboxylic acid; (E,E)-muconic acid; (2E,4E)-2,4-hexadienedioic acid
Molecular Formula: C6 H6 O4
Natural Isotopic Abundance Mass: 142.10944
Mono-Isotopic Molecular Masses:
- C12N14: 142.026608681
- C13N14: 148.0467377078
- C12N15: 142.026608681
- C13N15: 148.0467377078
InChI String: InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/b3-1+,4-2+
canonical SMILES: C(=CC(=O)O)C=CC(=O)O
isomeric SMILES: C(=C/C(=O)O)\C=C\C(=O)O
PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
(2E,4E)-hexa-2,4-dienedioic acid
PubChem Compound (CID): 5356793
KEGG: Compound ID n/a
CAS Registry IDs: 3588-17-8 505-70-4
PDB Chemical Component n/a
Miscellaneous Databases and IDs: ChEBI CHEBI:38407 ChemIDplus 003588178 ChemSpider 4512358 EINECS 208-017-7 CCRIS 1452 NIST Chemistry WebBook 2588372292
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