EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:199286 - JBIR-149

ChEBI IDCHEBI:199286
ChEBI NameJBIR-149
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H26ClN5O6
Net Charge0
Average Mass491.932
Monoisotopic Mass491.15716
SMILESCOC(=O)NC(=O)[C@@H](NC(=O)[C@]1(C)COC(c2cn(C)c3cc(Cl)cc(O)c23)=N1)[C@H]1CCCN1
InChIInChI=1S/C22H26ClN5O6/c1-22(20(31)25-17(13-5-4-6-24-13)18(30)26-21(32)33-3)10-34-19(27-22)12-9-28(2)14-7-11(23)8-15(29)16(12)14/h7-9,13,17,24,29H,4-6,10H2,1-3H3,(H,25,31)(H,26,30,32)/t13-,17+,22+/m1/s1
InChIKeyNUYCFHZSEIGQIQ-BUTRMIIQSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - DOI (10.1016/j.tetlet.2015.07.080)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
JBIR-149 (CHEBI:199286) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
methyl N-[(2S)-2-[[(4S)-2-(6-chloro-4-hydroxy-1-methylindol-3-yl)-4-methyl-5H-1,3-oxazole-4-carbonyl]amino]-2-[(2R)-pyrrolidin-2-yl]acetyl]carbamate
Manual XrefsDatabases
78441879ChemSpider