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CHEBI:144465 - 2,4-dihydroxyacetophenone-5-O-sulfate

ChEBI IDCHEBI:144465
ChEBI Name2,4-dihydroxyacetophenone-5-O-sulfate
Stars
ASCII Name2,4-dihydroxyacetophenone-5-O-sulfate
DefinitionAn acetophenone substituted by hydroxy groups at positions 2 and 4, and by a sulfooxy group at position 5. It is a metabolite of the Chinese medicine 'Shuangdan' granule.
Last Modified8 August 2019
SubmitterAdnan
DownloadsMolfile
FormulaC8H8O7S
Net Charge0
Average Mass248.212
Monoisotopic Mass247.99907
SMILESCC(=O)c1cc(OS(=O)(=O)O)c(O)cc1O
InChIInChI=1S/C8H8O7S/c1-4(9)5-2-8(15-16(12,13)14)7(11)3-6(5)10/h2-3,10-11H,1H3,(H,12,13,14)
InChIKeyCYVRFZMFCIXKPO-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) blood plasma (BTO_0000131) PubMed (16787733)
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) PubMed (22680310)
Roles Classification
Biological Roles:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
rat metabolite  Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus).
xenobiotic metabolite  Any metabolite produced by metabolism of a xenobiotic compound.
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
2,4-dihydroxyacetophenone-5-O-sulfate (CHEBI:144465) has role human urinary metabolite (CHEBI:84087)
2,4-dihydroxyacetophenone-5-O-sulfate (CHEBI:144465) has role human xenobiotic metabolite (CHEBI:76967)
2,4-dihydroxyacetophenone-5-O-sulfate (CHEBI:144465) has role rat metabolite (CHEBI:86264)
2,4-dihydroxyacetophenone-5-O-sulfate (CHEBI:144465) has role xenobiotic metabolite (CHEBI:76206)
2,4-dihydroxyacetophenone-5-O-sulfate (CHEBI:144465) is a acetophenones (CHEBI:22187)
2,4-dihydroxyacetophenone-5-O-sulfate (CHEBI:144465) is a aryl sulfate (CHEBI:37919)
2,4-dihydroxyacetophenone-5-O-sulfate (CHEBI:144465) is a phenols (CHEBI:33853)
IUPAC Name 
5-acetyl-2,4-dihydroxyphenyl hydrogen sulfate
Synonym  Source
5-acetyl-2,4-dihydroxyphenyl oxidanesulfonic acidChEBI
Citations