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CHEBI:201088 - Malbrancheamide B

ChEBI IDCHEBI:201088
ChEBI NameMalbrancheamide B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC21H24ClN3O
Net Charge0
Average Mass369.896
Monoisotopic Mass369.16079
SMILESCC1(C)c2nc3cc(Cl)ccc3c2C[C@@]23CN4CCC[C@]4(C[C@@H]12)C(=O)N3
InChIInChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1
InChIKeyDXPVAKSJZFQGSS-DQLDELGASA-N
Species of MetaboliteComponentSourceComments
Malbranchea aurantiaca (ncbitaxon:78605) - PubMed (18569711)
ChEBI Ontology
Outgoing Relation(s)
Malbrancheamide B (CHEBI:201088) is a pyrroloquinoline (CHEBI:50918)
IUPAC Name 
(1S,13S,15S)-7-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraen-22-one
Manual XrefsDatabases
23332159ChemSpider
MB5PDBeChem