<?xml version="1.0"?>
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    <AnnotationProperty rdf:about="https://w3id.org/chemrof/smiles_string"/>
    <AnnotationProperty rdf:about="http://purl.obolibrary.org/obo/IAO_0000115"/>
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    <!-- http://purl.obolibrary.org/obo/CHEBI_24279 -->

    <Class rdf:about="http://purl.obolibrary.org/obo/CHEBI_24279">
        <rdfs:label>glucosinolate</rdfs:label>
    </Class>
    


    <!-- http://purl.obolibrary.org/obo/CHEBI_5396 -->

    <Class rdf:about="http://purl.obolibrary.org/obo/CHEBI_5396">
        <rdfs:label>glucoberteroin(1-)</rdfs:label>
        <rdfs:subClassOf rdf:resource="http://purl.obolibrary.org/obo/CHEBI_24279"/>
        <ns4:charge rdf:datatype="http://www.w3.org/2001/XMLSchema#integer">-1</ns4:charge>
        <ns4:monoisotopic_mass rdf:datatype="http://www.w3.org/2001/XMLSchema#decimal">434.06187</ns4:monoisotopic_mass>
        <ns4:mass rdf:datatype="http://www.w3.org/2001/XMLSchema#decimal">434.534</ns4:mass>
        <oboInOwl:hasRelatedSynonym>Glucoberteroin</oboInOwl:hasRelatedSynonym>
        <ns4:inchi_string>InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/p-1/b14-9-/t8-,10-,11+,12-,13+/m1/s1</ns4:inchi_string>
        <oboInOwl:hasDbXref>cas:29611-01-6</oboInOwl:hasDbXref>
        <ns4:smiles_string>CSCCCCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</ns4:smiles_string>
        <oboInOwl:id>CHEBI:5396</oboInOwl:id>
        <ns4:inchi_key_string>MEFPHTVXBPLRLX-CBEPRAPJSA-M</ns4:inchi_key_string>
        <oboInOwl:hasExactSynonym>1-S-[(1Z)-6-(methylsulfanyl)-N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose</oboInOwl:hasExactSynonym>
        <oboInOwl:hasRelatedSynonym>Glucopyranose, 1-thio-, 1-(6-(methylthio)hexanohydroximate) NO-(hydrogen sulfate), beta-D-</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasRelatedSynonym>1-S-[(1Z)-6-(methylsulfanyl)-N-(sulfonatooxy)hexanimidoyl]-1-thio-beta-D-glucopyranose</oboInOwl:hasRelatedSynonym>
        <ns4:generalized_empirical_formula>C13H24NO9S3</ns4:generalized_empirical_formula>
        <oboInOwl:hasDbXref>kegg.compound:C08401</oboInOwl:hasDbXref>
        <oboInOwl:hasOBONamespace>chebi_ontology</oboInOwl:hasOBONamespace>
        <ns3:IAO_0000115>A thia-alkylglucosinolate that has a 5-(methylsulfanyl)pentyl side chain attached to the sulfonated oxime group.</ns3:IAO_0000115>
        <oboInOwl:inSubset rdf:resource="http://purl.obolibrary.org/obo/chebi/3_STAR"/>
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