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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 22280
    role 22262
      biological role 22261
        biochemical role 21470
          metabolite 21449
            eukaryotic metabolite 21280
              plant metabolite 19232
                glucosinolate 5
                  (Z)-glucosinolate(1-) 5
                    sinigrin(1-) 0
                      (Z)-N-(sulfonatooxy)prop-2-enimidothioate 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 22280
    subatomic particle 22273
      composite particle 22273
        hadron 22273
          baryon 22273
            nucleon 22273
              atomic nucleus 22273
                atom 22273
                  main group element atom 22150
                    p-block element atom 22150
                      chalcogen 21450
                        oxygen atom 21458
                          oxygen molecular entity 21458
                            oxide 13397
                              oxoanion 10759
                                chalcogen oxoanion 668
                                  sulfur oxoanion 666
                                    glycosinolate 5
                                      glucosinolate 5
                                        (Z)-glucosinolate(1-) 5
                                          sinigrin(1-) 0
                                            (Z)-N-(sulfonatooxy)prop-2-enimidothioate 0
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