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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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Path 1
Term Annotations click to browse term
  CHEBI ontology 501
    role 496
      biological role 496
        biochemical role 459
          metabolite 445
            eukaryotic metabolite 428
              plant metabolite 93
                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 501
    subatomic particle 501
      composite particle 501
        hadron 496
          baryon 496
            nucleon 501
              atomic nucleus 496
                atom 501
                  main group element atom 494
                    p-block element atom 494
                      chalcogen 450
                        oxygen atom 448
                          oxygen molecular entity 448
                            oxide 24
                              oxoanion 15
                                chalcogen oxoanion 1
                                  sulfur oxoanion 1
                                    glycosinolate 0
                                      glucosinolate 0
                                        (Z)-glucosinolate(1-) 0
                                          sinigrin(1-) 0
                                            (Z)-N-(sulfonatooxy)prop-2-enimidothioate 0
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