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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl β-D-glucuronide(1−)
ChEBI ID CHEBI:144584
ChEBI ASCII Name 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl beta-D-glucuronide(1-)
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C22H24N3O7S
Net Charge -1
Average Mass 474.510
Monoisotopic Mass 474.13404
InChI InChI=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
InChIKey RJBKVKVYNJTHJS-DQSYDGHTSA-M
SMILES CNC1=NC2=C(C(C)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)C(C)=C2S1)CC4=CN=CC=C4
ChEBI Ontology
Outgoing 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 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 conjugate base of E3040 glucuronide (CHEBI:4733)
Incoming 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
Synonyms Sources
5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl β-D-glucuronate UniProt
E3040 glucuronate ChEBI
Last Modified
22 August 2019