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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:glucocochlearin(1-)
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Accession:CHEBI:5402 term browser browse the term
Definition:An alkylglucosinolate that is the conjugate base of glucocochlearin.
Synonyms:exact_synonym: 1-S-[(1Z)-2-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-beta-D-glucopyranose
 related_synonym: 1-Methylpropyl glucosinolate;   1-methylpropylglucosinolate;   Formula=C11H20NO9S2;   Glucocochlearin;   InChI=1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/b12-10-/t5?,6-,7-,8+,9-,11+/m1/s1;   InChIKey=TUSWQPFNQXCPGB-ANPCENJRSA-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)/C(CC)C;   sec-butylglucosinolate
 xref: CAS:499-24-1;   KEGG:C08407;   KNApSAcK:C00001468
 cyclic_relationship: is_conjugate_base_of CHEBI:79329



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  CHEBI ontology 402
    role 402
      biological role 402
        biochemical role 361
          metabolite 354
            eukaryotic metabolite 332
              plant metabolite 87
                glucosinolate 0
                  alkylglucosinolate 0
                    glucocochlearin(1-) 0
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  CHEBI ontology 402
    subatomic particle 402
      composite particle 402
        hadron 402
          baryon 402
            nucleon 402
              atomic nucleus 402
                atom 402
                  main group element atom 395
                    p-block element atom 395
                      chalcogen 350
                        oxygen atom 348
                          oxygen molecular entity 348
                            oxide 17
                              oxoanion 8
                                chalcogen oxoanion 1
                                  sulfur oxoanion 1
                                    glycosinolate 0
                                      glucosinolate 0
                                        alkylglucosinolate 0
                                          glucocochlearin(1-) 0
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