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CHEBI:204804 - Asperazine A

ChEBI IDCHEBI:204804
ChEBI NameAsperazine A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC40H36N6O4
Net Charge0
Average Mass664.766
Monoisotopic Mass664.27980
SMILESO=C1N[C@H](Cc2ccccc2)C(=O)N[C@H]1Cc1cn([C@]23C[C@H]4C(=O)N[C@H](Cc5ccccc5)C(=O)N4[C@H]2Nc2ccccc23)c2ccccc12
InChIInChI=1S/C40H36N6O4/c47-35-30(19-24-11-3-1-4-12-24)41-36(48)31(42-35)21-26-23-45(33-18-10-7-15-27(26)33)40-22-34-37(49)43-32(20-25-13-5-2-6-14-25)38(50)46(34)39(40)44-29-17-9-8-16-28(29)40/h1-18,23,30-32,34,39,44H,19-22H2,(H,41,48)(H,42,47)(H,43,49)/t30-,31+,32-,34+,39-,40+/m1/s1
InChIKeyFETKGWYJMCJTFQ-CLWBWSEQSA-N
Species of MetaboliteComponentSourceComments
Aspergillus niger (ncbitaxon:5061) - PubMed (25401948)
ChEBI Ontology
Outgoing Relation(s)
Asperazine A (CHEBI:204804) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(1R,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
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78441019ChemSpider