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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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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
                    glucoerucin(1-) 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
                                        alkylglucosinolate 0
                                          thia-alkylglucosinolate 0
                                            omega-[(methylsulfanyl)alkyl]glucosinolate 0
                                              glucoerucin(1-) 0
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