@prefix ex: <https://sparql.metanetx.org/.well-known/sparql-examples/> .
@prefix rdf: <http://www.w3.org/1999/02/22-rdf-syntax-ns#> .
@prefix rdfs: <http://www.w3.org/2000/01/rdf-schema#> .
@prefix schema: <https://schema.org/> .
@prefix sh: <http://www.w3.org/ns/shacl#> .

ex:1 a sh:SPARQLExecutable,
        sh:SPARQLSelectExecutable ;
    rdfs:comment "Retrieve the MNXref metabolite with name <em>N,N-dimethyl-beta-alanine</em>, together with molecular information."^^rdf:HTML ;
    sh:prefixes _:sparql_examples_prefixes ;
    sh:select """PREFIX mnx: <https://rdf.metanetx.org/schema/>
PREFIX rdfs: <http://www.w3.org/2000/01/rdf-schema#>

SELECT ?metabolite ?label ?source ?formula ?charge ?inchi ?inchikey ?smiles
WHERE {
    ?metabolite a mnx:CHEM .
    ?metabolite rdfs:label ?label .
    ?metabolite rdfs:comment 'N,N-dimethyl-beta-alanine' .
    ?metabolite mnx:chemSource ?source
    OPTIONAL { ?metabolite mnx:formula  ?formula }
    OPTIONAL { ?metabolite mnx:charge   ?charge }
    OPTIONAL { ?metabolite mnx:inchi    ?inchi }
    OPTIONAL { ?metabolite mnx:inchikey ?inchikey }
    OPTIONAL { ?metabolite mnx:smiles   ?smiles }
}""" ;
    schema:target <https://rdf.metanetx.org/sparql/> .