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CHEBI ONTOLOGY - ANNOTATIONS

The Chemical Entities of Biological Interest (ChEBI) ontology is downloaded weekly from EMBL-EBI at http://www.ebi.ac.uk/chebi/. The data is made available under the Creative Commons License (CC BY 3.0, http://creativecommons.org/licenses/by/3.0/). For more information see: Degtyarenko et al. (2008) ChEBI: a database and ontology for chemical entities of biological interest. Nucleic Acids Res. 36, D344–D350.
Term:thiaminium carboxylate betaine
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Accession:CHEBI:58438 term browser browse the term
Definition:An ammonium betaine that is the conjugate base of thiamine(1+) carboxylic acid arising from the deprotonation of the carboxy group.
Synonyms:exact_synonym: {3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}acetate
 related_synonym: Formula=C12H14N4O2S;   InChI=1S/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18);   InChIKey=QNGQHEBFAUOYHC-UHFFFAOYSA-N;   SMILES=Cc1ncc(C[n+]2csc(CC([O-])=O)c2C)c(N)n1;   thiamin acetate;   thiamine acetate
 xref: MetaCyc:CPD-7101
 cyclic_relationship: is_conjugate_base_of CHEBI:18306


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Path 1
Term Annotations click to browse term
  CHEBI ontology 0
    chemical entity 0
      molecular entity 0
        ion 0
          organic ion 0
            organic cation 0
              1,3-thiazolium cation 0
                vitamin B1 0
                  thiaminium carboxylate betaine 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 0
    subatomic particle 0
      composite particle 0
        hadron 0
          baryon 0
            nucleon 0
              atomic nucleus 0
                atom 0
                  main group element atom 0
                    p-block element atom 0
                      carbon group element atom 0
                        carbon atom 0
                          organic molecular entity 0
                            organic molecule 0
                              organic cyclic compound 0
                                organic heterocyclic compound 0
                                  heteroarene 0
                                    monocyclic heteroarene 0
                                      azole 0
                                        thiazoles 0
                                          1,3-thiazoles 0
                                            1,3-thiazolium cation 0
                                              vitamin B1 0
                                                thiaminium carboxylate betaine 0
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