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CHEBI:186387 - O-Desmethyltolrestat sulfate

ChEBI IDCHEBI:186387
ChEBI NameO-Desmethyltolrestat sulfate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC15H11F3NO6S2
Net Charge-1
Average Mass422.382
Monoisotopic Mass421.99854
SMILESCN(CC(=O)[O-])C(=S)c1cccc2c(C(F)(F)F)c(OS(=O)(=O)O)ccc12
InChIInChI=1S/C15H12F3NO6S2/c1-19(7-12(20)21)14(26)10-4-2-3-9-8(10)5-6-11(25-27(22,23)24)13(9)15(16,17)18/h2-6H,7H2,1H3,(H,20,21)(H,22,23,24)/p-1
InChIKeyNIUOOFGFQJULDY-UHFFFAOYSA-M
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
O-Desmethyltolrestat sulfate (CHEBI:186387) is a naphthalenes (CHEBI:25477)
IUPAC Name 
2-[methyl-[6-sulooxy-5-(triluoromethyl)naphthalene-1-carbothioyl]amino]acetate