CHEBI:204804 - Asperazine A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Asperazine A
ChEBI ID CHEBI:204804
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C40H36N6O4
Net Charge 0
Average Mass 664.766
Monoisotopic Mass 664.27980
InChI InChI=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
InChIKey FETKGWYJMCJTFQ-CLWBWSEQSA-N
SMILES O=C1N2[C@H]3NC=4C=CC=CC4[C@@]3(N5C6=C(C=CC=C6)C(=C5)C[C@@H]7NC(=O)[C@@H](CC8=CC=CC=C8)NC7=O)C[C@H]2C(=O)N[C@@H]1CC9=CC=CC=C9
Metabolite of Species Details
Aspergillus niger (NCBI:txid5061) See: PubMed
ChEBI Ontology
Outgoing 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
Manual Xref Database
78441019 ChemSpider
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