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CHEBI:144584 - 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl β-D-glucuronide(1−)

ChEBI IDCHEBI:144584
ChEBI Name5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl β-D-glucuronide(1−)
Stars
ASCII Name5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl beta-D-glucuronide(1-)
DefinitionA β-D-glucosiduronate that is the conjugate base of E3040 glucuronide, obtained by the deprotonation of the carboxy group; major species at pH 7.3.
Last Modified22 August 2019
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC22H24N3O7S
Net Charge-1
Average Mass474.515
Monoisotopic Mass474.13404
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)/p-1/t14-,15-,16+,18-,21+/m0/s1
InChIKeyRJBKVKVYNJTHJS-DQSYDGHTSA-M
ChEBI Ontology
Outgoing Relation(s)
5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl β-D-glucuronide(1−) (CHEBI:144584) is a monocarboxylic acid anion (CHEBI:35757)
5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl β-D-glucuronide(1−) (CHEBI:144584) is a β-D-glucosiduronate (CHEBI:83411)
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)
Incoming Relation(s)
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)
IUPAC Name 
5,7-dimethyl-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-yl β-D-glucopyranosiduronate
Synonym  Source
E3040 glucuronateChEBI
UniProt Name  Source
5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl β-D-glucuronateUniProt