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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 2
    role 2
      biological role 2
        biochemical role 2
          metabolite 2
            eukaryotic metabolite 2
              plant metabolite 1
                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 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
                      chalcogen 2
                        oxygen atom 1
                          oxygen molecular entity 1
                            oxide 0
                              oxoanion 0
                                chalcogen oxoanion 0
                                  sulfur oxoanion 0
                                    glycosinolate 0
                                      glucosinolate 0
                                        (Z)-glucosinolate(1-) 0
                                          sinigrin(1-) 0
                                            (Z)-N-(sulfonatooxy)prop-2-enimidothioate 0
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