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CHEBI:4734 - 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate

ChEBI IDCHEBI:4734
ChEBI Name5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate
Stars
DefinitionAn aryl sulfate obtained by sulfation of the phenolic hydroxy group of the anti-inflammatory drug, E3040. It is one of the major metabolites of E3040.
Last Modified21 August 2019
DownloadsMolfile
FormulaC16H17N3O4S2
Net Charge0
Average Mass379.463
Monoisotopic Mass379.06605
SMILESCNc1nc2c(Cc3cccnc3)c(C)c(OS(=O)(=O)O)c(C)c2s1
InChIInChI=1S/C16H17N3O4S2/c1-9-12(7-11-5-4-6-18-8-11)13-15(24-16(17-3)19-13)10(2)14(9)23-25(20,21)22/h4-6,8H,7H2,1-3H3,(H,17,19)(H,20,21,22)
InChIKeyLPZDTQCWCMPFND-UHFFFAOYSA-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)
5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate (CHEBI:4734) has functional parent E3040 (CHEBI:4732)
5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate (CHEBI:4734) has role xenobiotic metabolite (CHEBI:76206)
5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate (CHEBI:4734) is a aryl sulfate (CHEBI:37919)
5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate (CHEBI:4734) is a benzothiazoles (CHEBI:37947)
5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate (CHEBI:4734) is a pyridines (CHEBI:26421)
5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate (CHEBI:4734) is a secondary amino compound (CHEBI:50995)
5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate (CHEBI:4734) is conjugate acid of 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate(1−) (CHEBI:144583)
Incoming Relation(s)
5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate(1−) (CHEBI:144583) is conjugate base of 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate (CHEBI:4734)
IUPAC Name 
5,7-dimethyl-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfate
Synonyms  Source
E3040 sulfateKEGG COMPOUND
5,7-dimethyl-2-(methylamino)-4-(3-pyridinylmethyl)-1,3-benzothiazol-6-yl hydrogen sulfateChEBI
E3040 sulphateChEBI
E-3040 sulfateChEBI
Manual XrefsDatabases
C11594KEGG COMPOUND
Citations