EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:201123 - Duocarmycin B2

ChEBI IDCHEBI:201123
ChEBI NameDuocarmycin B2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H26BrN3O8
Net Charge0
Average Mass588.411
Monoisotopic Mass587.09033
SMILESCOC(=O)[C@]1(C)Nc2c(O)cc3c(c2C1=O)[C@H](CBr)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2n1
InChIInChI=1S/C26H26BrN3O8/c1-26(25(34)38-5)23(32)18-17-12(9-27)10-30(14(17)8-15(31)20(18)29-26)24(33)13-6-11-7-16(35-2)21(36-3)22(37-4)19(11)28-13/h6-8,12,28-29,31H,9-10H2,1-5H3/t12-,26-/m1/s1
InChIKeyUQPQXFUURNIVNJ-MZHQLVBMSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (2759911)
ChEBI Ontology
Outgoing Relation(s)
Duocarmycin B2 (CHEBI:201123) is a α-amino acid ester (CHEBI:46874)
IUPAC Name 
methyl (2R,8S)-8-(bromomethyl)-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
Manual XrefsDatabases
130315ChemSpider