{ "iri" : "http://purl.obolibrary.org/obo/CHEBI_68441", "lang" : "en", "description" : [ "An oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by a methyl group at N-1. It is one of the metabolites of caffeine found in human urine." ], "synonyms" : [ "1-methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione" ], "annotation" : { "charge" : [ "0" ], "formula" : [ "C6H6N4O3" ], "has_dbxref" : [ "CAS:708-79-2", "HMDB:HMDB0003099", "KEGG:C16359", "MetaCyc:CPD-14119", "PMID:15537072", "PMID:22770225", "Reaxys:195190" ], "has_obo_namespace" : [ "chebi_ontology" ], "id" : [ "CHEBI:68441" ], "inchi" : [ "InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)" ], "inchikey" : [ "QFDRTQONISXGJA-UHFFFAOYSA-N" ], "mass" : [ "182.13680" ], "monoisotopicmass" : [ "182.04399" ], "smiles" : [ "Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O" ] }, "label" : "1-methyluric acid", "ontology_name" : "slm", "ontology_prefix" : "SLM", "ontology_iri" : "https://swisslipids.org/rdf/SLM_", "is_obsolete" : false, "term_replaced_by" : null, "is_defining_ontology" : false, "has_children" : false, "is_root" : false, "short_form" : "CHEBI_68441", "obo_id" : "CHEBI:68441", "in_subset" : [ "3_STAR" ], "obo_definition_citation" : null, "obo_xref" : [ { "database" : "CAS", "id" : "708-79-2", "description" : "ChemIDplus", "url" : null }, { "database" : "CAS", "id" : "708-79-2", "description" : "KEGG COMPOUND", "url" : null }, { "database" : "HMDB", "id" : "HMDB0003099", "description" : null, "url" : "http://www.hmdb.ca/metabolites/HMDB0003099" }, { "database" : "KEGG", "id" : "C16359", "description" : null, "url" : "http://www.kegg.jp/entry/C16359" }, { "database" : "MetaCyc", "id" : "CPD-14119", "description" : null, "url" : null }, { "database" : "PMID", "id" : "15537072", "description" : "Europe PMC", "url" : "http://www.ncbi.nlm.nih.gov/pubmed/15537072" }, { "database" : "PMID", "id" : "22770225", "description" : "Europe PMC", "url" : "http://www.ncbi.nlm.nih.gov/pubmed/22770225" }, { "database" : "Reaxys", "id" : "195190", "description" : "Reaxys", "url" : null } ], "obo_synonym" : [ { "name" : "1-methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione", "scope" : "hasExactSynonym", "type" : "IUPAC NAME", "xrefs" : [ { "database" : null, "id" : "IUPAC", "description" : null, "url" : null } ] } ], "is_preferred_root" : false, "_links" : { "self" : { "href" : "https://www.ebi.ac.uk/ols4/api/ontologies/slm/terms/http%253A%252F%252Fpurl.obolibrary.org%252Fobo%252FCHEBI_68441?lang=en" }, "parents" : { "href" : "https://www.ebi.ac.uk/ols4/api/ontologies/slm/terms/http%253A%252F%252Fpurl.obolibrary.org%252Fobo%252FCHEBI_68441/parents" }, "ancestors" : { "href" : "https://www.ebi.ac.uk/ols4/api/ontologies/slm/terms/http%253A%252F%252Fpurl.obolibrary.org%252Fobo%252FCHEBI_68441/ancestors" }, "hierarchicalParents" : { "href" : "https://www.ebi.ac.uk/ols4/api/ontologies/slm/terms/http%253A%252F%252Fpurl.obolibrary.org%252Fobo%252FCHEBI_68441/hierarchicalParents" }, "hierarchicalAncestors" : { "href" : "https://www.ebi.ac.uk/ols4/api/ontologies/slm/terms/http%253A%252F%252Fpurl.obolibrary.org%252Fobo%252FCHEBI_68441/hierarchicalAncestors" }, "jstree" : { "href" : "https://www.ebi.ac.uk/ols4/api/ontologies/slm/terms/http%253A%252F%252Fpurl.obolibrary.org%252Fobo%252FCHEBI_68441/jstree" }, "graph" : { "href" : "https://www.ebi.ac.uk/ols4/api/ontologies/slm/terms/http%253A%252F%252Fpurl.obolibrary.org%252Fobo%252FCHEBI_68441/graph" }, "has_role" : { "href" : "https://www.ebi.ac.uk/ols4/api/ontologies/slm/terms/http%253A%252F%252Fpurl.obolibrary.org%252Fobo%252FCHEBI_68441/http%253A%252F%252Fpurl.obolibrary.org%252Fobo%252FRO_0000087" }, "has_functional_parent" : { "href" : "https://www.ebi.ac.uk/ols4/api/ontologies/slm/terms/http%253A%252F%252Fpurl.obolibrary.org%252Fobo%252FCHEBI_68441/http%253A%252F%252Fpurl.obolibrary.org%252Fobo%252Fchebi%2523has_functional_parent" }, "is_conjugate_acid_of" : { "href" : "https://www.ebi.ac.uk/ols4/api/ontologies/slm/terms/http%253A%252F%252Fpurl.obolibrary.org%252Fobo%252FCHEBI_68441/http%253A%252F%252Fpurl.obolibrary.org%252Fobo%252Fchebi%2523is_conjugate_acid_of" } } }