EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:202156 - Duocarmycin B1

ChEBI IDCHEBI:202156
ChEBI NameDuocarmycin B1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H26BrN3O8
Net Charge0
Average Mass588.411
Monoisotopic Mass587.09033
SMILESCOC(=O)[C@]1(C)Nc2c(O)cc3c(c2C1=O)C[C@H](Br)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2n1
InChIInChI=1S/C26H26BrN3O8/c1-26(25(34)38-5)23(32)18-13-8-12(27)10-30(15(13)9-16(31)20(18)29-26)24(33)14-6-11-7-17(35-2)21(36-3)22(37-4)19(11)28-14/h6-7,9,12,28-29,31H,8,10H2,1-5H3/t12-,26+/m0/s1
InChIKeySUWUAMDOMCWKCL-GWQKEKGPSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (2759911)
ChEBI Ontology
Outgoing Relation(s)
Duocarmycin B1 (CHEBI:202156) is a pyrroloquinoline (CHEBI:50918)
IUPAC Name 
methyl (2R,8S)-8-bromo-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-]quinoline-2-carboxylate
Manual XrefsDatabases
23188479ChemSpider