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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:gluconasturtiin
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Accession:CHEBI:79347 term browser browse the term
Definition:An aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-phenyl-N-(sulfooxy)propanimidoyl group at the anomeric sulfur.
Synonyms:exact_synonym: 1-S-[(1Z)-3-phenyl-N-(sulfooxy)propanimidoyl]-1-thio-beta-D-glucopyranose
 related_synonym: 2-Phenylethyl glucosinolate;   Formula=C15H21NO9S2;   InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11-/t10-,12-,13+,14-,15+/m1/s1;   InChIKey=CKIJIGYDFNXSET-OOMJLXHVSA-N;   SMILES=[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS(O)(=O)=O)/CCC=2C=CC=CC2
 xref: CAS:499-30-9;   HMDB:HMDB0038423;   KEGG:C08417;   KNApSAcK:C00007350;   PMID:23513733;   PMID:24333031;   PMID:24594187;   Reaxys:62656
 cyclic_relationship: is_conjugate_acid_of CHEBI:5413


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Path 1
Term Annotations click to browse term
  CHEBI ontology 19844
    role 19820
      biological role 19818
        epitope 7031
          beta-D-glucose 1660
            1-thio-beta-D-glucopyranose 15
              beta-D-thioglucoside 15
                glucosinolic acid 15
                  aralkylglucosinolic acid 0
                    gluconasturtiin 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 19844
    subatomic particle 19842
      composite particle 19842
        hadron 19842
          baryon 19842
            nucleon 19809
              atomic nucleus 19842
                atom 19842
                  main group element atom 19792
                    p-block element atom 19792
                      carbon group element atom 19738
                        carbon atom 19734
                          organic molecular entity 19734
                            heteroorganic entity 19486
                              organochalcogen compound 19249
                                organooxygen compound 19167
                                  carbohydrates and carbohydrate derivatives 15289
                                    carbohydrate 15289
                                      monosaccharide 4807
                                        aldose 3226
                                          aldohexose 2877
                                            glucose 2831
                                              D-glucose 2829
                                                D-glucopyranose 1807
                                                  beta-D-glucose 1660
                                                    1-thio-beta-D-glucopyranose 15
                                                      beta-D-thioglucoside 15
                                                        desulfoglucosinolic acid 15
                                                          glucosinolic acid 15
                                                            aralkylglucosinolic acid 0
                                                              gluconasturtiin 0
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