<?xml version="1.0"?>
<?xml-stylesheet type="text/xsl" href="https://ontobee.org/ontology/view/EFO?iri=http://purl.obolibrary.org/obo/CHEBI_4903"?>
<rdf:RDF xmlns="http://www.w3.org/2002/07/owl#"
     xml:base="http://www.w3.org/2002/07/owl"
     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://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_35341 -->

    <Class rdf:about="http://purl.obolibrary.org/obo/CHEBI_35341">
        <rdfs:label>steroid</rdfs:label>
    </Class>
    


    <!-- http://purl.obolibrary.org/obo/CHEBI_4903 -->

    <Class rdf:about="http://purl.obolibrary.org/obo/CHEBI_4903">
        <rdfs:label>17alpha-ethynylestradiol</rdfs:label>
        <rdfs:subClassOf rdf:resource="http://purl.obolibrary.org/obo/CHEBI_35341"/>
        <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">296.17763</ns4:monoisotopic_mass>
        <ns4:mass rdf:datatype="http://www.w3.org/2001/XMLSchema#decimal">296.41</ns4:mass>
        <oboInOwl:hasRelatedSynonym>Ethynyl estradiol</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasDbXref>lipidmaps:LMST02010036</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>17-ethinyl-3,17-estradiol</oboInOwl:hasRelatedSynonym>
        <ns3:IAO_0000115>A 3-hydroxy steroid that is estradiol substituted by a ethynyl group at position 17. It is a  xenoestrogen synthesized from estradiol and has been shown to exhibit high estrogenic potency on oral administration.</ns3:IAO_0000115>
        <oboInOwl:hasDbXref>pubmed:20189629</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>kegg.compound:C07534</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>ethinyloestradiol</oboInOwl:hasRelatedSynonym>
        <ns4:inchi_string>InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1</ns4:inchi_string>
        <ns4:inchi_key_string>BFPYWIDHMRZLRN-SLHNCBLASA-N</ns4:inchi_key_string>
        <oboInOwl:hasDbXref>kegg.drug:D00554</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>Ethinyl estradiol</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasOBONamespace>chebi_ontology</oboInOwl:hasOBONamespace>
        <oboInOwl:hasDbXref>drugcentral:1082</oboInOwl:hasDbXref>
        <oboInOwl:id>CHEBI:4903</oboInOwl:id>
        <oboInOwl:hasRelatedSynonym>17alpha-Ethinyl estradiol</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasRelatedSynonym>17alpha-ethynylestra-1,3,5(10)-triene-3,17beta-diol</oboInOwl:hasRelatedSynonym>
        <ns4:smiles_string>[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]</ns4:smiles_string>
        <oboInOwl:hasRelatedSynonym>17-alpha-ethynylestradiol</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasDbXref>reaxys:2419975</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>17-ethinylestradiol</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasDbXref>cas:57-63-6</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>17-ethinyl-3,17-oestradiol</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasRelatedSynonym>Ethinylestradiol</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasDbXref>lincs.smallmolecule:LSM-5593</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>hmdb:HMDB0001926</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>vsdb:1887</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>drugbank:DB00977</oboInOwl:hasDbXref>
        <ns4:generalized_empirical_formula>C20H24O2</ns4:generalized_empirical_formula>
        <oboInOwl:hasExactSynonym>17alpha-ethynylestra-1,3,5(10)-triene-3,17beta-diol</oboInOwl:hasExactSynonym>
        <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 -->



