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CHEBI:198181 - Duocarmycin C2

ChEBI IDCHEBI:198181
ChEBI NameDuocarmycin C2
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SubmitterMetaboLights
DownloadsMolfile
FormulaC26H26ClN3O8
Net Charge0
Average Mass543.960
Monoisotopic Mass543.14084
SMILESCOC(=O)C1(C)Nc2c(O)cc3c(c2C1=O)C(CCl)CN3C(=O)c1cc2cc(OC)c(OC)c(OC)c2n1
InChIInChI=1S/C26H26ClN3O8/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
InChIKeyBOGFADYROAVVTF-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies (ncbitaxon:1931) - PubMed (3255306)
ChEBI Ontology
Outgoing Relation(s)
Duocarmycin C2 (CHEBI:198181) is a α-amino acid ester (CHEBI:46874)
IUPAC Name 
methyl 8-(chloromethyl)-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
8657915ChemSpider