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CHEBI:82911 - thymol sulfate

ChEBI IDCHEBI:82911
ChEBI Namethymol sulfate
Stars
DefinitionAn organic sulfate of thymol.
Last Modified6 October 2016
Submitternamrata
DownloadsMolfile
FormulaC10H14O4S
Net Charge0
Average Mass230.285
Monoisotopic Mass230.06128
SMILESCc1ccc(C(C)C)c(OS(=O)(=O)O)c1
InChIInChI=1S/C10H14O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h4-7H,1-3H3,(H,11,12,13)
InChIKeyNODSEPOUFZPJEQ-UHFFFAOYSA-N
Roles Classification
Biological Role:
human xenobiotic metabolite  Any human metabolite produced by metabolism of a xenobiotic compound in humans.
ChEBI Ontology
Outgoing Relation(s)
thymol sulfate (CHEBI:82911) has functional parent thymol (CHEBI:27607)
thymol sulfate (CHEBI:82911) has role human xenobiotic metabolite (CHEBI:76967)
thymol sulfate (CHEBI:82911) is a aryl sulfate (CHEBI:37919)
thymol sulfate (CHEBI:82911) is a monoterpenoid (CHEBI:25409)
thymol sulfate (CHEBI:82911) is conjugate acid of thymol sulfate(1−) (CHEBI:133663)
Incoming Relation(s)
thymol sulfate(1−) (CHEBI:133663) is conjugate base of thymol sulfate (CHEBI:82911)
IUPAC Name 
5-methyl-2-(propan-2-yl)phenyl hydrogen sulfate
Registry NumbersSources
Reaxys:3312332Reaxys
Citations