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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:benfotiamine
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Accession:CHEBI:41039 term browser browse the term
Definition:A thioester that is a synthetic analogue of thiamine obtained by acylative cleavage of the thiazole ring and O-phospohorylation.
Synonyms:exact_synonym: S-[2-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-5-(phosphonooxy)pent-2-en-3-yl] benzenecarbothioate
 related_synonym: Benphothiamine;   Benzoylthiamine O-monophosphate;   Benzoylthiamine monophosphate;   Formula=C19H23N4O6PS;   InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28);   InChIKey=BTNNPSLJPBRMLZ-UHFFFAOYSA-N;   N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide S-benzoate O-phosphate;   S-Benzoylthiamine O-monophosphate;   S-Benzoylthiamine monophosphate;   SMILES=[H]C(=O)N(Cc1cnc(C)nc1N)C(C)=C(CCOP(O)(O)=O)SC(=O)c1ccccc1;   benfotiamina;   benfotiaminum
 alt_id: CHEBI:31259
 xref: CAS:22457-89-2;   KEGG:D01255;   LINCS:LSM-5213
 xref_mesh: MESH:C013835
 xref: PDBeChem:BFT;   PMID:21288652;   PMID:21511829;   PMID:21984258;   PMID:22067901;   PMID:22271422;   PMID:22402947;   PMID:22446172;   PMID:22527094;   PMID:22792314;   PMID:22961478;   PMID:22982063;   PMID:22997160;   PMID:23066179;   PMID:23091724;   PMID:23119057;   PMID:23278494;   PMID:23279611;   PMID:23292796;   PMID:23369791;   Patent:US2006045896;   Reaxys:771326;   Wikipedia:Benfotiamine

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  CHEBI ontology 2
    role 2
      chemical role 1
        antioxidant 0
          benfotiamine 0
Path 2
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  CHEBI ontology 2
    subatomic particle 2
      composite particle 2
        hadron 2
          baryon 2
            nucleon 2
              atomic nucleus 2
                atom 2
                  main group element atom 2
                    p-block element atom 2
                      carbon group element atom 2
                        carbon atom 2
                          organic molecular entity 2
                            organic molecule 2
                              organic cyclic compound 2
                                organic heterocyclic compound 2
                                  heteroarene 1
                                    monocyclic heteroarene 1
                                      azole 1
                                        thiazoles 0
                                          1,3-thiazoles 0
                                            1,3-thiazolium cation 0
                                              vitamin B1 0
                                                thiamine(1+) 0
                                                  benfotiamine 0
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