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CHEBI:64189 - abacavir 5'-glucuronide

ChEBI IDCHEBI:64189
ChEBI Nameabacavir 5'-glucuronide
Stars
DefinitionA glucosiduronic acid derivative formed by linkage of β-D-glucosiduronic acid with the 5'-oxygen of abacavir. One of the two major metabolites of abacavir in humans (the other is the 5'-carboxylic acid, CHEBI:64192).
Last Modified15 March 2012
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC20H26N6O7
Net Charge0
Average Mass462.463
Monoisotopic Mass462.18630
SMILESNc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C3)c2n1
InChIInChI=1S/C20H26N6O7/c21-20-24-16(23-9-2-3-9)11-17(25-20)26(7-22-11)10-4-1-8(5-10)6-32-19-14(29)12(27)13(28)15(33-19)18(30)31/h1,4,7-10,12-15,19,27-29H,2-3,5-6H2,(H,30,31)(H3,21,23,24,25)/t8-,10+,12+,13+,14-,15+,19-/m1/s1
InChIKeyWGTDUQBKKUUVMK-OLMRCODSSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
abacavir 5'-glucuronide (CHEBI:64189) has functional parent abacavir (CHEBI:421707)
abacavir 5'-glucuronide (CHEBI:64189) has role metabolite (CHEBI:25212)
abacavir 5'-glucuronide (CHEBI:64189) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methyl β-D-glucopyranosiduronic acid
Synonyms  Source
361WChEBI
abacavir glucosiduronic acidChEBI
abacavir 5'-glucosiduronic acidChEBI
abacavir glucuronideChEBI
Citations