<?xml version="1.0"?>
<?xml-stylesheet type="text/xsl" href="https://ontobee.org/ontology/view/CDNO?iri=http://purl.obolibrary.org/obo/CHEBI_75644"?>
<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_166895 -->

    <Class rdf:about="http://purl.obolibrary.org/obo/CHEBI_166895">
        <rdfs:label>procyanidin</rdfs:label>
    </Class>
    


    <!-- http://purl.obolibrary.org/obo/CHEBI_75644 -->

    <Class rdf:about="http://purl.obolibrary.org/obo/CHEBI_75644">
        <rdfs:label>procyanidin C2</rdfs:label>
        <rdfs:subClassOf rdf:resource="http://purl.obolibrary.org/obo/CHEBI_166895"/>
        <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">866.20581</ns4:monoisotopic_mass>
        <ns4:mass rdf:datatype="http://www.w3.org/2001/XMLSchema#decimal">866.781</ns4:mass>
        <ns4:generalized_empirical_formula>C45H38O18</ns4:generalized_empirical_formula>
        <ns4:inchi_key_string>MOJZMWJRUKIQGL-WNCKYJNFSA-N</ns4:inchi_key_string>
        <ns4:inchi_string>InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41+,42+,43+/m0/s1</ns4:inchi_string>
        <oboInOwl:hasDbXref>wikipedia.en:Procyanidin_C2</oboInOwl:hasDbXref>
        <oboInOwl:hasOBONamespace>chebi_ontology</oboInOwl:hasOBONamespace>
        <oboInOwl:hasDbXref>pubmed:19052524</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>catechin-(4alpha-&gt;8)-catechin-(4alpha-&gt;8)-catechin</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasDbXref>pubmed:12010001</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>C-(4,8)-C-(4,8)-C</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasRelatedSynonym>(2R,2&#39;R,2&#39;&#39;R,3S,3&#39;S,3&#39;&#39;S,4S,4&#39;R)-2,2&#39;,2&#39;&#39;-tris(3,4-dihydroxyphenyl)-3,3&#39;,3&#39;&#39;,4,4&#39;,4&#39;&#39;-hexahydro-2H,2&#39;H,2&#39;&#39;H-4,8&#39;:4&#39;,8&#39;&#39;-terchromene-3,3&#39;,3&#39;&#39;,5,5&#39;,5&#39;&#39;,7,7&#39;,7&#39;&#39;-nonol</oboInOwl:hasRelatedSynonym>
        <ns3:IAO_0000115>A proanthocyanidin consisting of three (+)-catechin trimer joined by two successive (4α→8)-linkages.</ns3:IAO_0000115>
        <oboInOwl:hasRelatedSynonym>Procyanidin trimer C2</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasDbXref>agr:IND22046067</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>pubmed:10631311</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>reaxys:3587024</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>pubmed:17177530</oboInOwl:hasDbXref>
        <oboInOwl:id>CHEBI:75644</oboInOwl:id>
        <oboInOwl:hasExactSynonym>(2R,2&#39;R,2&#39;&#39;R,3S,3&#39;S,3&#39;&#39;S,4S,4&#39;R)-2,2&#39;,2&#39;&#39;-tris(3,4-dihydroxyphenyl)-3,3&#39;,3&#39;&#39;,4,4&#39;,4&#39;&#39;-hexahydro-2H,2&#39;H,2&#39;&#39;H-4,8&#39;:4&#39;,8&#39;&#39;-terchromene-3,3&#39;,3&#39;&#39;,5,5&#39;,5&#39;&#39;,7,7&#39;,7&#39;&#39;-nonol</oboInOwl:hasExactSynonym>
        <ns4:smiles_string>Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2</ns4:smiles_string>
        <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 -->



