EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:4733 - E3040 glucuronide

ChEBI IDCHEBI:4733
ChEBI NameE3040 glucuronide
Stars
DefinitionA member of the class of benzothiazoles that is E3040 in which the hydroxy hydrogen at position 6 has been replaced by a β-D-glucosiduronic acid group. It is a metabolite of the anti-inflammatory drug, E3040.
Last Modified22 August 2019
DownloadsMolfile
FormulaC22H25N3O7S
Net Charge0
Average Mass475.523
Monoisotopic Mass475.14132
SMILESCNc1nc2c(Cc3cccnc3)c(C)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(C)c2s1
InChIInChI=1S/C22H25N3O7S/c1-9-12(7-11-5-4-6-24-8-11)13-19(33-22(23-3)25-13)10(2)17(9)31-21-16(28)14(26)15(27)18(32-21)20(29)30/h4-6,8,14-16,18,21,26-28H,7H2,1-3H3,(H,23,25)(H,29,30)/t14-,15-,16+,18-,21+/m0/s1
InChIKeyRJBKVKVYNJTHJS-DQSYDGHTSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
xenobiotic metabolite  Any metabolite produced by metabolism of a xenobiotic compound.
ChEBI Ontology
Outgoing Relation(s)
E3040 glucuronide (CHEBI:4733) has functional parent E3040 (CHEBI:4732)
E3040 glucuronide (CHEBI:4733) has role xenobiotic metabolite (CHEBI:76206)
E3040 glucuronide (CHEBI:4733) is a benzothiazoles (CHEBI:37947)
E3040 glucuronide (CHEBI:4733) is a pyridines (CHEBI:26421)
E3040 glucuronide (CHEBI:4733) is a secondary amino compound (CHEBI:50995)
E3040 glucuronide (CHEBI:4733) is a β-D-glucosiduronic acid (CHEBI:15341)
E3040 glucuronide (CHEBI:4733) is conjugate acid of 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl β-D-glucuronide(1−) (CHEBI:144584)
Incoming Relation(s)
5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl β-D-glucuronide(1−) (CHEBI:144584) is conjugate base of E3040 glucuronide (CHEBI:4733)
IUPAC Name 
5,7-dimethyl-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-yl β-D-glucopyranosiduronic acid
Synonyms  Source
E3040 glucuronideKEGG COMPOUND
E-3040 glucuronideChEBI
2-(methylamino)-5,7-dimethyl-4-(3-pyridinylmethyl)benzothiazole-6-yl β-D-glucopyranosiduronic acidChEBI
Manual XrefsDatabases
C11595KEGG COMPOUND
Citations