<?xml version="1.0" encoding="UTF-8"?> <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:obo_purl="http://purl.obolibrary.org/obo/" xmlns:owl="http://www.w3.org/2002/07/owl#" xmlns:rdfs="http://www.w3.org/2000/01/rdf-schema#" xmlns:skos="http://www.w3.org/2004/02/skos/core#" xmlns:oboinowl_gen="http://www.geneontology.org/formats/oboInOwl#" xmlns:metadata_def="http://data.bioontology.org/metadata/def/"> <owl:Class rdf:about="http://purl.obolibrary.org/obo/CHEBI_61057"> <rdfs:subClassOf rdf:resource="http://purl.obolibrary.org/obo/CHEBI_24431"/> <rdfs:label>tacrolimus hydrate</rdfs:label> <skos:notation>CHEBI:61057</skos:notation> <obo_purl:IAO_0000115>A hydrate that is the monohydrate form of tacrolimus.</obo_purl:IAO_0000115> <oboinowl_gen:hasExactSynonym>(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone--water (1/1)</oboinowl_gen:hasExactSynonym> <oboinowl_gen:hasDbXref>CAS:109581-93-3</oboinowl_gen:hasDbXref> <oboinowl_gen:hasDbXref>DrugBank:DB00864</oboinowl_gen:hasDbXref> <oboinowl_gen:hasDbXref>KEGG:D00107</oboinowl_gen:hasDbXref> <oboinowl_gen:hasDbXref>Reaxys:6265275</oboinowl_gen:hasDbXref> <oboinowl_gen:hasDbXref>ChemIDplus:109581-93-3</oboinowl_gen:hasDbXref> <oboinowl_gen:hasDbXref>KEGG DRUG:109581-93-3</oboinowl_gen:hasDbXref> <oboinowl_gen:hasDbXref>KEGG DRUG:D00107</oboinowl_gen:hasDbXref> <oboinowl_gen:hasDbXref>NCIt:C1311</oboinowl_gen:hasDbXref> <oboinowl_gen:hasDbXref>SNOMEDCT:109129008</oboinowl_gen:hasDbXref> <oboinowl_gen:hasDbXref>SNOMEDCT:386975001</oboinowl_gen:hasDbXref> <oboinowl_gen:hasDbXref>MESH:D016559</oboinowl_gen:hasDbXref> <oboinowl_gen:hasOBONamespace>chebi_ontology</oboinowl_gen:hasOBONamespace> <oboinowl_gen:id>CHEBI:61057</oboinowl_gen:id> <oboinowl_gen:inSubset rdf:resource="http://purl.obolibrary.org/obo/chebi#3_STAR"/> <metadata_def:prefLabel>tacrolimus hydrate</metadata_def:prefLabel> <oboinowl_gen:hasRelatedSynonym>Prograf</oboinowl_gen:hasRelatedSynonym> <oboinowl_gen:hasRelatedSynonym>Protopic</oboinowl_gen:hasRelatedSynonym> <oboinowl_gen:hasRelatedSynonym>tacrolimus</oboinowl_gen:hasRelatedSynonym> <oboinowl_gen:hasRelatedSynonym>tacrolimus monohydrate</oboinowl_gen:hasRelatedSynonym> <oboinowl_gen:hasRelatedSynonym>tsukubaenolide hydrate</oboinowl_gen:hasRelatedSynonym> <oboinowl_gen:hasRelatedSynonym>(-)-(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone monohydrate</oboinowl_gen:hasRelatedSynonym> <metadata_def:mappingLoom>tacrolimushydrate</metadata_def:mappingLoom> <metadata_def:mappingSameURI rdf:resource="http://purl.obolibrary.org/obo/CHEBI_61057"/> <obo_purl:chebi/charge>0</obo_purl:chebi/charge> <obo_purl:chebi/formula>C44H71NO13</obo_purl:chebi/formula> <obo_purl:chebi/inchi>InChI=1S/C44H69NO12.H2O/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7;/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3;1H2/b25-19+,27-21+;/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+;/m0./s1</obo_purl:chebi/inchi> <obo_purl:chebi/inchikey>NWJQLQGQZSIBAF-MLAUYUEBSA-N</obo_purl:chebi/inchikey> <obo_purl:chebi/mass>822.03340</obo_purl:chebi/mass> <obo_purl:chebi/monoisotopicmass>821.49254</obo_purl:chebi/monoisotopicmass> <obo_purl:chebi/smiles>O.CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@H](C[C@@H](C)C\C(C)=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]1C)OC)[C@H](C[C@H]2C)OC</obo_purl:chebi/smiles> </owl:Class> <rdf:Description rdf:about="http://www.ebi.ac.uk/efo/EFO_0008458"> <rdfs:subClassOf> <rdf:Description rdf:about="http://purl.obolibrary.org/obo/CHEBI_61057"> <metadata_def:mappingSameURI rdf:resource="http://purl.obolibrary.org/obo/CHEBI_61057"/> </rdf:Description> </rdfs:subClassOf> </rdf:Description> </rdf:RDF>