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CHEBI:133458 - desmethylnaproxen sulfate

ChEBI IDCHEBI:133458
ChEBI Namedesmethylnaproxen sulfate
Stars
DefinitionA member of the class of naphthalenes that is naproxen in which the methoxy group has been replaced by a sulfooxy group.
Last Modified28 September 2016
SubmitterSteve
DownloadsMolfile
FormulaC13H12O6S
Net Charge0
Average Mass296.300
Monoisotopic Mass296.03546
SMILESC[C@H](C(=O)O)c1ccc2cc(OS(=O)(=O)O)ccc2c1
InChIInChI=1S/C13H12O6S/c1-8(13(14)15)9-2-3-11-7-12(19-20(16,17)18)5-4-10(11)6-9/h2-8H,1H3,(H,14,15)(H,16,17,18)/t8-/m0/s1
InChIKeyBNKMSCMOWGCUOF-QMMMGPOBSA-N
Species of MetaboliteComponentSourceComments
Cunninghamella echinulata (ncbitaxon:76405) - PubMed (12740180) Strain: AS 3.2004
Cunninghamella blakeslesna (ncbitaxon:155726) - PubMed (12740180) Strain: AS 3.153
Cunninghamella elegans (ncbitaxon:4853) - PubMed (12740180) Strain: AS 3.156
Homo sapiens (ncbitaxon:9606) plasma (UBERON:0001969) PubMed (2566468)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
fungal xenobiotic metabolite  Any fungal metabolite produced by metabolism of a xenobiotic compound in fungi.
ChEBI Ontology
Outgoing Relation(s)
desmethylnaproxen sulfate (CHEBI:133458) has functional parent naproxen (CHEBI:7476)
desmethylnaproxen sulfate (CHEBI:133458) has role drug metabolite (CHEBI:49103)
desmethylnaproxen sulfate (CHEBI:133458) has role fungal xenobiotic metabolite (CHEBI:76968)
desmethylnaproxen sulfate (CHEBI:133458) is a aryl sulfate (CHEBI:37919)
desmethylnaproxen sulfate (CHEBI:133458) is a monocarboxylic acid (CHEBI:25384)
desmethylnaproxen sulfate (CHEBI:133458) is a naphthalenes (CHEBI:25477)
desmethylnaproxen sulfate (CHEBI:133458) is conjugate acid of desmethylnaproxen sulfate anion (CHEBI:133459)
Incoming Relation(s)
desmethylnaproxen sulfate anion (CHEBI:133459) is conjugate base of desmethylnaproxen sulfate (CHEBI:133458)
IUPAC Name 
(2S)-2-[6-(sulfooxy)naphthalen-2-yl]propanoic acid
Synonyms  Source
Desmethylnaproxen-6-O-sulfateChemIDplus
O-desmethylnaproxen sulfateChEBI
6-desmethylnaproxen sulfateChEBI
Registry NumbersSources
CAS:69391-09-9ChemIDplus
Citations