<?xml version="1.0"?>
<?xml-stylesheet type="text/xsl" href="https://ontobee.org/ontology/view/CDNO?iri=http://purl.obolibrary.org/obo/CHEBI_28631"?>
<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#hasAlternativeId"/>
    <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_18135 -->

    <Class rdf:about="http://purl.obolibrary.org/obo/CHEBI_18135">
        <rdfs:label>catechol</rdfs:label>
    </Class>
    


    <!-- http://purl.obolibrary.org/obo/CHEBI_28631 -->

    <Class rdf:about="http://purl.obolibrary.org/obo/CHEBI_28631">
        <rdfs:label>3-phenylpropionic acid</rdfs:label>
        <rdfs:subClassOf rdf:resource="http://purl.obolibrary.org/obo/CHEBI_18135"/>
        <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">150.06808</ns4:monoisotopic_mass>
        <ns4:mass rdf:datatype="http://www.w3.org/2001/XMLSchema#decimal">150.177</ns4:mass>
        <oboInOwl:hasDbXref>reaxys:907515</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>Phenylpropanoate</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasExactSynonym>3-phenylpropanoic acid</oboInOwl:hasExactSynonym>
        <oboInOwl:hasDbXref>pubmed:18062653</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>ecmdb:ECMDB00764</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>Hydrozimtsaeure</oboInOwl:hasRelatedSynonym>
        <ns4:inchi_key_string>XMIIGOLPHOKFCH-UHFFFAOYSA-N</ns4:inchi_key_string>
        <oboInOwl:hasRelatedSynonym>3-phenylpropionic acid</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasAlternativeId>CHEBI:8103</oboInOwl:hasAlternativeId>
        <oboInOwl:hasRelatedSynonym>HYDROCINNAMIC ACID</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasDbXref>cas:501-52-0</oboInOwl:hasDbXref>
        <oboInOwl:hasAlternativeId>CHEBI:26002</oboInOwl:hasAlternativeId>
        <oboInOwl:hasAlternativeId>CHEBI:26005</oboInOwl:hasAlternativeId>
        <oboInOwl:hasRelatedSynonym>3-Phenylpropanoic acid</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasDbXref>wikipedia.en:Phenylpropanoic_acid</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>pubmed:24216280</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>pdb-ccd:HCI</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>3PP</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasDbXref>hmdb:HMDB0000764</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>benzenepropanoic acid</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasDbXref>kegg.compound:C05629</oboInOwl:hasDbXref>
        <oboInOwl:hasOBONamespace>chebi_ontology</oboInOwl:hasOBONamespace>
        <oboInOwl:hasDbXref>drugbank:DB02024</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>pubmed:23470767</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>benzylacetic acid</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasRelatedSynonym>benzenepropionic acid</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasDbXref>pubmed:20972783</oboInOwl:hasDbXref>
        <oboInOwl:hasDbXref>metacyc.compound:3-PHENYLPROPIONATE</oboInOwl:hasDbXref>
        <ns3:IAO_0000115>A monocarboxylic acid that is propionic acid substituted at position 3 by a phenyl group.</ns3:IAO_0000115>
        <oboInOwl:hasAlternativeId>CHEBI:43112</oboInOwl:hasAlternativeId>
        <ns4:generalized_empirical_formula>C9H10O2</ns4:generalized_empirical_formula>
        <oboInOwl:id>CHEBI:28631</oboInOwl:id>
        <oboInOwl:hasDbXref>gmelin:102198</oboInOwl:hasDbXref>
        <oboInOwl:hasRelatedSynonym>3-phenylpropanoic acid</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasRelatedSynonym>3-Phenylpropionsaeure</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasRelatedSynonym>3-Phenyl-propionic acid</oboInOwl:hasRelatedSynonym>
        <oboInOwl:hasExactSynonym>3-Phenylpropanoic acid</oboInOwl:hasExactSynonym>
        <oboInOwl:hasRelatedSynonym>beta-phenylpropionic acid</oboInOwl:hasRelatedSynonym>
        <ns4:smiles_string>O=C(O)CCc1ccccc1</ns4:smiles_string>
        <ns4:inchi_string>InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)</ns4:inchi_string>
        <oboInOwl:hasRelatedSynonym>dihydrocinnamic acid</oboInOwl:hasRelatedSynonym>
        <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 -->



