EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:208729 - Brunnein A

ChEBI IDCHEBI:208729
ChEBI NameBrunnein A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC13H12N2O3
Net Charge0
Average Mass244.250
Monoisotopic Mass244.08479
SMILESCC1=N[C@H](C(=O)O)Cc2c1nc1cc(O)ccc21
InChIInChI=1S/C13H12N2O3/c1-6-12-9(5-11(14-6)13(17)18)8-3-2-7(16)4-10(8)15-12/h2-4,11,15-16H,5H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyKSNGZQWONODVBX-NSHDSACASA-N
Species of MetaboliteComponentSourceComments
Cortinarius brunneus (ncbitaxon:86082) - PubMed (17854153)
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Brunnein A (CHEBI:208729) is a harmala alkaloid (CHEBI:61379)
IUPAC Name 
(3S)-7-hydroxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-3-carboxylic acid
Manual XrefsDatabases
23310369ChemSpider