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CHEBI:223998 - Duocarmycin C1

ChEBI IDCHEBI:223998
ChEBI NameDuocarmycin C1
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SubmitterMetaboLights
DownloadsMolfile
FormulaC26H26ClN3O8
Net Charge0
Average Mass543.960
Monoisotopic Mass543.14084
SMILESCOC(=O)C1(C)Nc2c(O)cc3c(c2C1=O)CC(Cl)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2n1
InChIInChI=1S/C26H26ClN3O8/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
InChIKeyILRQRCTVPANBBE-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies (ncbitaxon:1931) - PubMed (3255306)
ChEBI Ontology
Outgoing Relation(s)
Duocarmycin C1 (CHEBI:223998) is a pyrroloquinoline (CHEBI:50918)
IUPAC Name 
methyl 8-chloro-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
8205856ChemSpider