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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:sinigrin(1-)
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Accession:CHEBI:9162 term browser browse the term
Definition:An alkenylglucosinolate that is the conjugate base of sinigrin.
Synonyms:exact_synonym: 1-S-[(1Z)-N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose
 related_synonym: 1-S-[N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose;   Formula=C10H16NO9S2;   InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/b11-6-/t5-,7-,8+,9-,10+/m1/s1;   InChIKey=PHZOWSSBXJXFOR-GLVDENFASA-M;   SMILES=[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\\OS([O-])(=O)=O)/CC=C;   Sinigrin;   allylglucosinolate;   sinigrin anion
 xref: Beilstein:1407048;   CAS:3952-98-5;   KEGG:C08427;   Reaxys:1407048
 cyclic_relationship: is_conjugate_base_of CHEBI:79317


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Term Annotations click to browse term
  CHEBI ontology 5162
    role 5116
      biological role 5116
        biochemical role 5052
          metabolite 5033
            eukaryotic metabolite 5022
              plant metabolite 478
                glucosinolate 0
                  (Z)-glucosinolate(1-) 0
                    sinigrin(1-) 0
                      (Z)-N-(sulfonatooxy)prop-2-enimidothioate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 5162
    subatomic particle 5153
      composite particle 5153
        hadron 5140
          baryon 5140
            nucleon 5153
              atomic nucleus 5140
                atom 5153
                  main group element atom 5125
                    p-block element atom 5122
                      chalcogen 5019
                        oxygen atom 4988
                          oxygen molecular entity 4988
                            oxide 103
                              oxoanion 40
                                chalcogen oxoanion 3
                                  sulfur oxoanion 3
                                    glycosinolate 0
                                      glucosinolate 0
                                        (Z)-glucosinolate(1-) 0
                                          sinigrin(1-) 0
                                            (Z)-N-(sulfonatooxy)prop-2-enimidothioate 0
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