CHEBI:215524 - Asperazine C

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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 C
ChEBI ID CHEBI:215524
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(18-23-10-3-1-4-11-23)42-36(48)31(43-35)20-25-22-41-34-26(25)14-9-16-28(34)40-21-33-37(49)44-32(19-24-12-5-2-6-13-24)38(50)46(33)39(40)45-29-17-8-7-15-27(29)40/h1-17,22,30-33,39,41,45H,18-21H2,(H,42,48)(H,43,47)(H,44,49)/t30-,31+,32-,33+,39+,40+/m1/s1
InChIKey AWMBNXCUMNOLQI-VVYQAFEASA-N
SMILES O=C1N2[C@@H]3NC=4C=CC=CC4[C@]3(C5=C6NC=C(C6=CC=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 (NCBI:txid5052) See: PubMed
ChEBI Ontology
Outgoing Asperazine C (CHEBI:215524) is a pyrroloindole (CHEBI:48133)
IUPAC Name
(1S,4R,7S,9S)-4-benzyl-9-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione