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CHEBI:210485 - Asperflocin

ChEBI IDCHEBI:210485
ChEBI NameAsperflocin
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SubmitterMetaboLights
DownloadsMolfile
FormulaC40H36N6O4
Net Charge0
Average Mass664.766
Monoisotopic Mass664.27980
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1C[C@]1(C34C[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N5[C@H]3Nc3ccccc34)c3ccccc3N[C@H]21
InChIInChI=1S/C40H36N6O4/c47-33-31-21-39(25-15-7-9-17-27(25)43-37(39)45(31)35(49)29(41-33)19-23-11-3-1-4-12-23)40-22-32-34(48)42-30(20-24-13-5-2-6-14-24)36(50)46(32)38(40)44-28-18-10-8-16-26(28)40/h1-18,29-32,37-38,43-44H,19-22H2,(H,41,47)(H,42,48)/t29-,30-,31-,32+,37+,38+,39?,40-/m0/s1
InChIKeyZEANERNKMXBETI-XRNHSMGUSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (29981526)
ChEBI Ontology
Outgoing Relation(s)
Asperflocin (CHEBI:210485) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7R,9R)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Manual XrefsDatabases
71049016ChemSpider