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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 19762
    chemical entity 19762
      molecular entity 19760
        ion 15930
          organic ion 8462
            organic cation 7317
              1,3-thiazolium cation 0
                vitamin B1 31
                  thiaminium carboxylate betaine 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19762
    subatomic particle 19760
      composite particle 19760
        hadron 19760
          baryon 19760
            nucleon 19760
              atomic nucleus 19760
                atom 19760
                  main group element atom 19651
                    p-block element atom 19651
                      carbon group element atom 19570
                        carbon atom 19560
                          organic molecular entity 19560
                            organic molecule 19493
                              organic cyclic compound 19322
                                organic heterocyclic compound 18554
                                  heteroarene 16514
                                    monocyclic heteroarene 13389
                                      azole 12569
                                        thiazoles 1509
                                          1,3-thiazoles 930
                                            1,3-thiazolium cation 0
                                              vitamin B1 31
                                                thiaminium carboxylate betaine 0
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