<?xml version="1.0"?>
<?xml-stylesheet type="text/xsl" href="https://ontobee.org/ontology/view/CDNO?iri=http://purl.obolibrary.org/obo/CHEBI_5769"?>
<rdf:RDF xmlns="http://www.w3.org/2002/07/owl#"
     xml:base="http://www.w3.org/2002/07/owl"
     xmlns:chebi="http://purl.obolibrary.org/obo/chebi/3"
     xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"
     xmlns:owl="http://www.w3.org/2002/07/owl#"
     xmlns:oboInOwl="http://www.geneontology.org/formats/oboInOwl#"
     xmlns:xsd="http://www.w3.org/2001/XMLSchema#"
     xmlns:rdfs="http://www.w3.org/2000/01/rdf-schema#"
     xmlns:ns4="https://w3id.org/chemrof/"
     xmlns:foaf="http://xmlns.com/foaf/0.1/"
     xmlns:dc="http://purl.org/dc/elements/1.1/"
     xmlns:ns3="http://purl.obolibrary.org/obo/">
    


    <!-- 
    ///////////////////////////////////////////////////////////////////////////////////////
    //
    // Annotation properties
    //
    ///////////////////////////////////////////////////////////////////////////////////////
     -->

    <AnnotationProperty rdf:about="https://w3id.org/chemrof/inchi_key_string"/>
    <AnnotationProperty rdf:about="https://w3id.org/chemrof/smiles_string"/>
    <AnnotationProperty rdf:about="http://purl.obolibrary.org/obo/IAO_0000115"/>
    <AnnotationProperty rdf:about="https://w3id.org/chemrof/charge"/>
    <AnnotationProperty rdf:about="http://www.geneontology.org/formats/oboInOwl#hasDbXref"/>
    <AnnotationProperty rdf:about="http://www.geneontology.org/formats/oboInOwl#hasRelatedSynonym"/>
    <AnnotationProperty rdf:about="http://www.geneontology.org/formats/oboInOwl#id"/>
    <AnnotationProperty rdf:about="https://w3id.org/chemrof/generalized_empirical_formula"/>
    <AnnotationProperty rdf:about="http://www.geneontology.org/formats/oboInOwl#hasOBONamespace"/>
    <AnnotationProperty rdf:about="http://www.geneontology.org/formats/oboInOwl#hasExactSynonym"/>
    <AnnotationProperty rdf:about="http://purl.obolibrary.org/obo/chebi/3_STAR"/>
    <AnnotationProperty rdf:about="http://www.geneontology.org/formats/oboInOwl#inSubset"/>
    <AnnotationProperty rdf:about="https://w3id.org/chemrof/mass"/>
    <AnnotationProperty rdf:about="https://w3id.org/chemrof/inchi_string"/>
    <AnnotationProperty rdf:about="https://w3id.org/chemrof/monoisotopic_mass"/>
    


    <!-- 
    ///////////////////////////////////////////////////////////////////////////////////////
    //
    // Datatypes
    //
    ///////////////////////////////////////////////////////////////////////////////////////
     -->

    


    <!-- 
    ///////////////////////////////////////////////////////////////////////////////////////
    //
    // Classes
    //
    ///////////////////////////////////////////////////////////////////////////////////////
     -->

    


    <!-- http://purl.obolibrary.org/obo/CHEBI_26191 -->

    <Class rdf:about="http://purl.obolibrary.org/obo/CHEBI_26191">
        <rdfs:label>polyol</rdfs:label>
    </Class>
    


    <!-- http://purl.obolibrary.org/obo/CHEBI_5769 -->

    <Class rdf:about="http://purl.obolibrary.org/obo/CHEBI_5769">
        <rdfs:label>humulone</rdfs:label>
        <rdfs:subClassOf rdf:resource="http://purl.obolibrary.org/obo/CHEBI_26191"/>
        <ns4:charge rdf:datatype="http://www.w3.org/2001/XMLSchema#integer">0</ns4:charge>
        <ns4:monoisotopic_mass rdf:datatype="http://www.w3.org/2001/XMLSchema#decimal">362.20932</ns4:monoisotopic_mass>
        <ns4:mass rdf:datatype="http://www.w3.org/2001/XMLSchema#decimal">362.466</ns4:mass>
        <oboInOwl:hasDbXref>pubmed:9680110</oboInOwl:hasDbXref>
        <oboInOwl:hasExactSynonym>(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one</oboInOwl:hasExactSynonym>
        <ns4:inchi_key_string>VMSLCPKYRPDHLN-OAQYLSRUSA-N</ns4:inchi_key_string>
        <oboInOwl:hasRelatedSynonym>Humulone</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasDbXref>pubmed:7854777</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>pubmed:17774957</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>pubmed:14920156</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>pubmed:10631313</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>kegg.compound:C10695</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>patent:WO2009114939</oboInOwl:hasDbXref>
        <oboInOwl:hasOBONamespace>chebi_ontology</oboInOwl:hasOBONamespace>
        <ns3:IAO_0000115>An optically active cyclic ketone consisting of 3,5,6-trihydroxycyclohexa-2,4-dien-1-one bearing two 3-methylbut-2-en-1-yl substituents at positions 4 and 6 as well as a 3-methylbutanoyl group at the 2-position.</ns3:IAO_0000115>
        <ns4:inchi_string>InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1</ns4:inchi_string>
        <oboInOwl:hasRelatedSynonym>alpha-humulon</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasDbXref>patent:CN101134719</oboInOwl:hasDbXref>
        <ns4:smiles_string>CC(C)=CCC1=C(O)[C@](O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O</ns4:smiles_string>
        <oboInOwl:hasDbXref>reaxys:3221160</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>cas:26472-41-3</oboInOwl:hasDbXref>
        <ns4:generalized_empirical_formula>C21H30O5</ns4:generalized_empirical_formula>
        <oboInOwl:hasDbXref>pubmed:9214766</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>knapsack:C00002697</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>cas:23510-81-8</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>pubmed:14948476</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>patent:DE102007028397</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>humulon</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasDbXref>pubmed:17372274</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>(6R)-3,5,6-trihydroxy-2-isovaleryl-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dienone</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasDbXref>patent:US2011021610</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>(6R)-3,5,6-trihydroxy-2-(3-methylbutanoyl)-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasDbXref>pubmed:16695762</oboInOwl:hasDbXref>
        <oboInOwl:id>CHEBI:5769</oboInOwl:id>
        <oboInOwl:inSubset rdf:resource="http://purl.obolibrary.org/obo/chebi/3_STAR"/>
    </Class>
</rdf:RDF>



<!-- Generated by the OWL API (version 3.2.4.1806) http://owlapi.sourceforge.net -->



