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CHEBI:91178 - N-demethylindolmycin(1+)

ChEBI IDCHEBI:91178
ChEBI NameN-demethylindolmycin(1+)
Stars
ASCII NameN-demethylindolmycin(1+)
DefinitionAn organic cation obtained by protonation at position 3 in the oxazole ring of N-demethylindolmycin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified11 April 2016
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC13H14N3O2
Net Charge+1
Average Mass244.274
Monoisotopic Mass244.10805
SMILES[H][C@@]1([C@H](C)c2cnc3ccccc23)OC(N)=[NH+]C1=O
InChIInChI=1S/C13H13N3O2/c1-7(11-12(17)16-13(14)18-11)9-6-15-10-5-3-2-4-8(9)10/h2-7,11,15H,1H3,(H2,14,16,17)/p+1/t7-,11+/m1/s1
InChIKeyJMQXZRUQJGJVSC-HQJQHLMTSA-O
ChEBI Ontology
Outgoing Relation(s)
N-demethylindolmycin(1+) (CHEBI:91178) is a organic cation (CHEBI:25697)
N-demethylindolmycin(1+) (CHEBI:91178) is conjugate acid of N-demethylindolmycin (CHEBI:111763)
Incoming Relation(s)
N-demethylindolmycin (CHEBI:111763) is conjugate base of N-demethylindolmycin(1+) (CHEBI:91178)
IUPAC Name 
(5S)-2-amino-5-[(1R)-1-(1H-indol-3-yl)ethyl]-4-oxo-4,5-dihydro-1,3-oxazol-3-ium
UniProt Name  Source
N-demethylindolmycinUniProt
Manual XrefsDatabases
CPD-18933MetaCyc
Citations