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CHEBI:170036 - BB-22 3-Carboxyindole metabolite

ChEBI IDCHEBI:170036
ChEBI NameBB-22 3-Carboxyindole metabolite
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H19NO2
Net Charge0
Average Mass257.333
Monoisotopic Mass257.14158
SMILESO=C(O)c1cn(CC2CCCCC2)c2ccccc12
InChIInChI=1S/C16H19NO2/c18-16(19)14-11-17(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h4-5,8-9,11-12H,1-3,6-7,10H2,(H,18,19)
InChIKeyDKZXRWRMQWNXFR-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Pseudomonas aeruginosa/Staphylococcus aureus (ncbitaxon:1280) Culture media, conditioned (OMIT:0017487) MetaboLights (MTBLS2105)
Staphylococcus aureus (ncbitaxon:1280)
Culture media, conditioned (OMIT:0017487) MetaboLights (MTBLS2105)
Culture media, conditioned (OMIT:0017487) MetaboLights (MTBLS2105) Strain: Staphylococcus aureus subsp. aureus USA300 [NCBI:txid367830]
Pseudomonas aeruginosa (ncbitaxon:287)
Culture media, conditioned (OMIT:0017487) MetaboLights (MTBLS2105)
Culture media, conditioned (OMIT:0017487) MetaboLights (MTBLS2105) Strain: Pseudomonas aeruginosa UCBPP-PA14 [NCBI:txid208963]
unidentified (ncbitaxon:32644) Culture media, conditioned (OMIT:0017487) MetaboLights (MTBLS2105)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
BB-22 3-Carboxyindole metabolite (CHEBI:170036) is a indolyl carboxylic acid (CHEBI:46867)
IUPAC Name 
1-(cyclohexylmethyl)indole-3-carboxylic acid
Manual XrefsDatabases
16099924ChemSpider