@prefix adms: <http://www.w3.org/ns/adms#> .
@prefix cheminf: <http://semanticscience.org/resource/CHEMINF_> .
@prefix chmo: <http://purl.obolibrary.org/obo/CHMO_> .
@prefix dcat: <http://www.w3.org/ns/dcat#> .
@prefix dct: <http://purl.org/dc/terms/> .
@prefix foaf: <http://xmlns.com/foaf/0.1/> .
@prefix ns1: <http://qudt.org/schema/qudt/> .
@prefix prov: <http://www.w3.org/ns/prov#> .
@prefix schema1: <http://schema.org/> .
@prefix skos: <http://www.w3.org/2004/02/skos/core#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

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    dct:conformsTo [ a dct:Standard ;
            dct:description "https://w3id.org/nfdi-de/dcat-ap-plus" ;
            dct:title "DCAT-AP-PLUS" ] ;
    dct:creator [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Nicolai Rosenbaum" ] ;
    dct:description "dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)" ;
    dct:identifier "https://doi.org/10.14272/ZTXJEKUSJCAIBH-AJHHPMMLSA-N/CHMO0000593" ;
    dct:issued "2024-09-07"^^xsd:date ;
    dct:language [ a dct:LinguisticSystem ;
            dct:description "http://id.loc.gov/vocabulary/iso639-1/en" ;
            dct:title "en" ] ;
    dct:modified "2025-12-03"^^xsd:date ;
    dct:publisher [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "http://purl.org/adms/publishertype/Academia-ScientificOrganisation" ;
                    skos:prefLabel "Academia/Scientific organisation" ] ;
            foaf:name "Chemotion - Repository " ] ;
    dct:subject <https://doi.org/10.14272/ZTXJEKUSJCAIBH-AJHHPMMLSA-N/CHMO0000593#sample> ;
    dct:title "1H nuclear magnetic resonance spectroscopy (1H NMR)" ;
    adms:identifier [ a adms:Identifier ;
            dct:description "The id of this dataset within the NFDI4Chem Search Service (https://search.nfdi4chem.de/)" ;
            dct:title "Search Service ID" ;
            skos:notation "https://search.nfdi4chem.de/dataset/10-14272-ztxjekusjcaibh-ajhhpmmlsa-n-chmo0000593" ],
        [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.14272/ZTXJEKUSJCAIBH-AJHHPMMLSA-N/CHMO0000593" ] ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/ZTXJEKUSJCAIBH-AJHHPMMLSA-N/CHMO0000593> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/ZTXJEKUSJCAIBH-AJHHPMMLSA-N/CHMO0000593#measurement> .

chmo:0000593 a schema1:DefinedTerm ;
    schema1:name "1H nuclear magnetic resonance spectroscopy" .

cheminf:000018 a schema1:DefinedTerm ;
    schema1:name "SMILES" .

cheminf:000042 a schema1:DefinedTerm ;
    schema1:name "molecular formula" .

cheminf:000059 a schema1:DefinedTerm ;
    schema1:name "InChiKey" .

cheminf:000107 a schema1:DefinedTerm ;
    schema1:name "IUPAC name" .

cheminf:000113 a schema1:DefinedTerm ;
    schema1:name "InChi" .

cheminf:000217 a schema1:DefinedTerm ;
    schema1:name "exact mass descriptor" .

<https://doi.org/10.14272/ZTXJEKUSJCAIBH-AJHHPMMLSA-N/CHMO0000593#measurement> a chmo:0000593,
        prov:Activity ;
    prov:used <https://doi.org/10.14272/ZTXJEKUSJCAIBH-AJHHPMMLSA-N/CHMO0000593#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/11226840> a prov:Entity ;
    dct:relation [ a cheminf:000107,
                prov:Entity ;
            dct:title "assigned IUPAC name" ;
            prov:value "[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate" ],
        [ a ns1:Quantity,
                cheminf:000217 ;
            dct:title "exact mass" ;
            ns1:hasQuantityKind <http://qudt.org/vocab/quantitykind/MolarMass> ;
            ns1:unit <https://qudt.org/vocab/unit/GM-PER-MOL> ;
            prov:value "566.87716"^^xsd:float ],
        [ a cheminf:000018,
                prov:Entity ;
            dct:title "assigned SMILES" ;
            prov:value "CC[C@@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)c1ccc(cc1)C)C" ],
        [ a cheminf:000059,
                prov:Entity ;
            dct:title "assigned InChIKey" ;
            prov:value "ZTXJEKUSJCAIBH-AJHHPMMLSA-N" ],
        [ a cheminf:000113,
                prov:Entity ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C36H54O3S/c1-8-27(24(2)3)12-11-26(5)32-17-18-33-31-16-13-28-23-29(39-40(37,38)30-14-9-25(4)10-15-30)19-21-35(28,6)34(31)20-22-36(32,33)7/h9-15,24,26-27,29,31-34H,8,16-23H2,1-7H3/b12-11+/t26-,27-,29+,31+,32-,33+,34+,35+,36-/m1/s1" ],
        [ a cheminf:000042,
                prov:Entity ;
            dct:title "assigned molecular formula" ;
            prov:value "C36H54O3S" ] .

<https://www.chemotion-repository.net/inchikey/ZTXJEKUSJCAIBH-AJHHPMMLSA-N/CHMO0000593> a foaf:Document .

<https://doi.org/10.14272/ZTXJEKUSJCAIBH-AJHHPMMLSA-N/CHMO0000593#sample> a prov:Entity ;
    dct:hasPart <https://pubchem.ncbi.nlm.nih.gov/compound/11226840> ;
    dct:title "evaluated sample" .