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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:glucoerucin(1-)
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Accession:CHEBI:5404 term browser browse the term
Definition:A thia-alkylglucosinolate that has a 4-(methylsulfanyl)butyl side chain attached to the sulfonated oxime group.
Synonyms:exact_synonym: 1-S-[(1Z)-5-(methylsulfanyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-beta-D-glucopyranose
 related_synonym: 4-methylthiobutylglucosinolate;   Formula=C12H22NO9S3;   Glucoerucin;   InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/b13-8-/t7-,9-,10+,11-,12+/m1/s1;   InChIKey=GKUMMDFLKGFCKH-AHMUMSBHSA-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)/CCCCSC
 xref: Beilstein:3916831;   Beilstein:7727878;   CAS:21973-56-8;   KEGG:C08409
 xref_mesh: MESH:C119493
 xref: PMID:15796582;   PMID:20638746;   PMID:5268204;   Reaxys:3916831;   Reaxys:7727878
 cyclic_relationship: is_conjugate_base_of CHEBI:79325


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Path 1
Term Annotations click to browse term
  CHEBI ontology 913
    role 872
      biological role 872
        biochemical role 744
          metabolite 729
            eukaryotic metabolite 702
              plant metabolite 418
                glucosinolate 0
                  alkylglucosinolate 0
                    butylglucosinolate 0
                      glucoerucin(1-) 0
Path 2
Term Annotations click to browse term
  CHEBI ontology 913
    subatomic particle 898
      composite particle 898
        hadron 898
          baryon 898
            nucleon 898
              atomic nucleus 898
                atom 898
                  main group element atom 867
                    p-block element atom 864
                      chalcogen 829
                        oxygen atom 774
                          oxygen molecular entity 774
                            oxide 72
                              oxoanion 40
                                chalcogen oxoanion 1
                                  sulfur oxoanion 1
                                    glycosinolate 0
                                      glucosinolate 0
                                        alkylglucosinolate 0
                                          thia-alkylglucosinolate 0
                                            omega-[(methylsulfanyl)alkyl]glucosinolate 0
                                              glucoerucin(1-) 0
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