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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:glucobrassicin
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Accession:CHEBI:29028 term browser browse the term
Definition:An indolylmethylglucosinolic acid that is 1-thio-beta-D-glucopyranose having a 2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl group attached to the anomeric sulfur.
Synonyms:exact_synonym: 1-S-[2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-beta-D-glucopyranose
 related_synonym: 3-IMG;   3-Indolylmethyl glucosinolate;   3-Indolylmethylglucosinolate;   Formula=C16H20N2O9S2;   InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/t11-,13-,14+,15-,16+/m1/s1;   InChIKey=DNDNWOWHUWNBCK-JZYAIQKZSA-N;   Indolylmethyl glucosinolate;   SMILES=OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O;   indol-3-ylmethylglucosinolate
 alt_id: CHEBI:24815;   CHEBI:5398;   CHEBI:60794
 xref: Beilstein:504069;   CAS:4356-52-9;   HMDB:HMDB0030243;   KEGG:C05837;   KNApSAcK:C00000125
 xref_mesh: MESH:C048308
 xref: MetaCyc:CPD-1863;   PMID:19567706;   Reaxys:504069;   Wikipedia:Glucobrassicin
 cyclic_relationship: is_conjugate_acid_of CHEBI:64962


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Path 1
Term Annotations click to browse term
  CHEBI ontology 0
    role 0
      biological role 0
        epitope 0
          beta-D-glucose 0
            1-thio-beta-D-glucopyranose 0
              beta-D-thioglucoside 0
                glucosinolic acid 0
                  indolylmethylglucosinolic acid 0
                    glucobrassicin 0
                      4-hydroxyglucobrassicin 0
                      4-methoxyglucobrassicin 0
                      neoglucobrassicin 0
                      sulfoglucobrassicin 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
                            heteroorganic entity 0
                              organochalcogen compound 0
                                organooxygen compound 0
                                  carbohydrates and carbohydrate derivatives 0
                                    carbohydrate 0
                                      monosaccharide 0
                                        aldose 0
                                          aldohexose 0
                                            glucose 0
                                              D-glucose 0
                                                D-glucopyranose 0
                                                  beta-D-glucose 0
                                                    1-thio-beta-D-glucopyranose 0
                                                      beta-D-thioglucoside 0
                                                        desulfoglucosinolic acid 0
                                                          glucosinolic acid 0
                                                            indolylmethylglucosinolic acid 0
                                                              glucobrassicin 0
                                                                4-hydroxyglucobrassicin 0
                                                                4-methoxyglucobrassicin 0
                                                                neoglucobrassicin 0
                                                                sulfoglucobrassicin 0
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