EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:201495 - 4-Bromo-A23187

ChEBI IDCHEBI:201495
ChEBI Name4-Bromo-A23187
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H36BrN3O6
Net Charge0
Average Mass602.526
Monoisotopic Mass601.17875
SMILESCNc1c(Br)cc2oc(CC3OC4(CCC3C)OC(C(C)C(=O)c3cccn3)C(C)CC4C)nc2c1C(=O)O
InChIInChI=1S/C29H36BrN3O6/c1-14-8-9-29(16(3)11-15(2)27(39-29)17(4)26(34)19-7-6-10-32-19)38-20(14)13-22-33-25-21(37-22)12-18(30)24(31-5)23(25)28(35)36/h6-7,10,12,14-17,20,27,31-32H,8-9,11,13H2,1-5H3,(H,35,36)
InChIKeyLDXQFZZGVTWFCF-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
4-Bromo-A23187 (CHEBI:201495) is a benzoxazole (CHEBI:46700)
IUPAC Name 
6-bromo-5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
Manual XrefsDatabases
17339379ChemSpider