<?xml version="1.0"?>
<?xml-stylesheet type="text/xsl" href="https://ontobee.org/ontology/view/CDNO?iri=http://purl.obolibrary.org/obo/CHEBI_31985"?>
<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_31985 -->

    <Class rdf:about="http://purl.obolibrary.org/obo/CHEBI_31985">
        <rdfs:label>petunidin 3-O-beta-D-glucoside</rdfs:label>
        <rdfs:subClassOf rdf:resource="http://purl.obolibrary.org/obo/CHEBI_75318"/>
        <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">479.1184</ns4:monoisotopic_mass>
        <ns4:mass rdf:datatype="http://www.w3.org/2001/XMLSchema#decimal">479.414</ns4:mass>
        <ns4:inchi_key_string>CCQDWIRWKWIUKK-QKYBYQKWSA-O</ns4:inchi_key_string>
        <oboInOwl:hasDbXref>cas:6988-81-4</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>kegg.compound:C12139</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>Petunidin 3-glucoside</oboInOwl:hasRelatedSynonym>
        <ns3:IAO_0000115>An anthocyanin cation that is petunidin substituted at position 3 by a β-&lt;small&gt;D&lt;/small&gt;-glucosyl residue</ns3:IAO_0000115>
        <oboInOwl:hasExactSynonym>2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-glucopyranoside</oboInOwl:hasExactSynonym>
        <ns4:generalized_empirical_formula>C22H23O12</ns4:generalized_empirical_formula>
        <ns4:smiles_string>COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c1O</ns4:smiles_string>
        <oboInOwl:id>CHEBI:31985</oboInOwl:id>
        <oboInOwl:hasDbXref>hmdb:HMDB0038097</oboInOwl:hasDbXref>
        <ns4:inchi_string>InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1</ns4:inchi_string>
        <oboInOwl:hasRelatedSynonym>Petunidin 3-O-beta-D-glucopyranoside</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasDbXref>reaxys:1613022</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>lipidmaps:LMPK12010349</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>wikipedia.en:Petunidin-3-O-glucoside</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenium-3-yl beta-D-glucopyranoside</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasOBONamespace>chebi_ontology</oboInOwl:hasOBONamespace>
        <oboInOwl:hasDbXref>knapsack:C00006722</oboInOwl:hasDbXref>
        <oboInOwl:inSubset rdf:resource="http://purl.obolibrary.org/obo/chebi/3_STAR"/>
    </Class>
    


    <!-- http://purl.obolibrary.org/obo/CHEBI_75318 -->

    <Class rdf:about="http://purl.obolibrary.org/obo/CHEBI_75318">
        <rdfs:label>petunidin</rdfs:label>
    </Class>
</rdf:RDF>



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



