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97_Get_structural_data_of_a_given_ChEBI_compound

rq turtle/ttl

• ChEBI
• InChI
• Metabolite

Get structural data of a given ChEBI compound (CHEBI:29985 L-glutamate)

Use at

• https://sparql.rhea-db.org/sparql

#
# get structural data of a given ChEBI compound
#
PREFIX rh:<http://rdf.rhea-db.org/>
PREFIX CHEBI:<http://purl.obolibrary.org/obo/CHEBI_>
PREFIX chemrof:<https://w3id.org/chemrof/>
SELECT
  ?chebi
  ?formula
  ?charge
  ?inchikey
  ?smiles
  ?inchi
WHERE {
  BIND (CHEBI:29985 AS ?chebi)
  ?chebi chemrof:inchi ?inchi ;
    chemrof:smiles_string ?smiles ;
    chemrof:generalized_empirical_formula ?formula ;
    chemrof:mass ?mass ;
    chemrof:charge ?charge ;
    chemrof:inchi_key_String ?inchikey ;
    chemrof:monoisotopic_mass ?monoisotopicmass .
}

graph TD
classDef projected fill:lightgreen;
classDef literal fill:orange;
classDef iri fill:yellow;
  v6("?charge"):::projected 
  v1("?chebi"):::projected 
  v4("?formula"):::projected 
  v2("?inchi"):::projected 
  v7("?inchikey"):::projected 
  v5("?mass")
  v8("?monoisotopicmass")
  v3("?smiles"):::projected 
  bind0[/"'CHEBI:29985'"/]
  bind0 --as--o v1
  v1 --"chemrof:inchi"-->  v2
  v1 --"chemrof:smiles_string"-->  v3
  v1 --"chemrof:generalized_empirical_formula"-->  v4
  v1 --"chemrof:mass"-->  v5
  v1 --"chemrof:charge"-->  v6
  v1 --"chemrof:inchi_key_String"-->  v7
  v1 --"chemrof:monoisotopic_mass"-->  v8