@prefix adms: <http://www.w3.org/ns/adms#> .
@prefix bfo: <http://purl.obolibrary.org/obo/BFO_> .
@prefix chebi: <http://purl.obolibrary.org/obo/CHEBI_> .
@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 sio: <http://semanticscience.org/resource/SIO_> .
@prefix skos: <http://www.w3.org/2004/02/skos/core#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://doi.org/10.14272/IVLSDATXNOMANO-WUXLKISSSA-N/CHMO0000159> a dcat:Dataset ;
    dct:conformsTo [ a dct:Standard ;
            dct:description "https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/" ;
            dct:title "ChemDCAT-AP" ] ;
    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 single crystal X-ray diffraction (single-crystal X-ray diffraction)" ;
    dct:identifier "https://doi.org/10.14272/IVLSDATXNOMANO-WUXLKISSSA-N/CHMO0000159" ;
    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/IVLSDATXNOMANO-WUXLKISSSA-N/CHMO0000159#sample> ;
    dct:title "single crystal X-ray diffraction (single-crystal X-ray diffraction)" ;
    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-ivlsdatxnomano-wuxlkisssa-n-chmo0000159" ],
        [ a adms:Identifier ;
            dct:description "The DOI of this dataset" ;
            dct:title "DOI" ;
            skos:notation "10.14272/IVLSDATXNOMANO-WUXLKISSSA-N/CHMO0000159" ] ;
    dcat:landingPage <https://www.chemotion-repository.net/inchikey/IVLSDATXNOMANO-WUXLKISSSA-N/CHMO0000159> ;
    prov:wasGeneratedBy <https://doi.org/10.14272/IVLSDATXNOMANO-WUXLKISSSA-N/CHMO0000159#measurement> .

chmo:0000159 a schema1:DefinedTerm ;
    schema1:name "single crystal X-ray diffraction" .

<https://doi.org/10.14272/IVLSDATXNOMANO-WUXLKISSSA-N/CHMO0000159#measurement> a chmo:0000159,
        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://doi.org/10.14272/IVLSDATXNOMANO-WUXLKISSSA-N/CHMO0000159#sample> .

<https://pubchem.ncbi.nlm.nih.gov/compound/155804817> a chebi:23367 ;
    sio:000008 [ a cheminf:000107 ;
            dct:title "assigned IUPAC name" ;
            prov:value "1-[(1S,2R)-2-[(1R)-1-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]ethyl]cyclopropyl]-2-methylpropan-1-one" ],
        [ a cheminf:000018 ;
            dct:title "assigned SMILES" ;
            prov:value "CO[C@@H]1C[C@H]2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@@]31C[C@H]3CC2)C)[C@@H]([C@H]1C[C@@H]1C(=O)C(C)C)C" ],
        [ a cheminf:000113 ;
            dct:title "assigned InChI" ;
            prov:value "InChI=1S/C29H46O2/c1-16(2)26(30)20-13-19(20)17(3)22-7-8-23-21-14-25(31-6)29-15-18(29)9-12-28(29,5)24(21)10-11-27(22,23)4/h16-25H,7-15H2,1-6H3/t17-,18-,19-,20+,21+,22-,23+,24+,25-,27-,28-,29+/m1/s1" ],
        [ a <http://purl.allotrope.org/ontologies/result#AFR_0002409> ;
            dct:title "assigned exact mass" ;
            ns1:hasQuantityKind <http://qudt.org/vocab/quantitykind/MolarMass> ;
            ns1:unit <https://qudt.org/vocab/unit/GM-PER-MOL> ;
            prov:value "426.6743399999999"^^xsd:float ],
        [ a cheminf:000059 ;
            dct:title "assigned InChIKey" ;
            prov:value "IVLSDATXNOMANO-WUXLKISSSA-N" ],
        [ a cheminf:000042 ;
            dct:title "assigned molecular formula" ;
            prov:value "C29H46O2" ] .

<https://www.chemotion-repository.net/inchikey/IVLSDATXNOMANO-WUXLKISSSA-N/CHMO0000159> a foaf:Document .

<https://doi.org/10.14272/IVLSDATXNOMANO-WUXLKISSSA-N/CHMO0000159#sample> a sio:001378 ;
    bfo:0000051 <https://pubchem.ncbi.nlm.nih.gov/compound/155804817> ;
    dct:title "evaluated sample" .