CHEBI:208773 - (1S,4R,7R,9S)-4-benzyl-9-[(1S,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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 (1S,4R,7R,9S)-4-benzyl-9-[(1S,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
ChEBI ID CHEBI:208773
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H36N6O4
Net Charge 0
Average Mass 664.766
Monoisotopic Mass 664.27980
InChI InChI=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+/m1/s1
InChIKey ZEANERNKMXBETI-XMWPPNNDSA-N
SMILES O=C1N2[C@@H]3NC=4C=CC=CC4[C@@]3(C56C7=C(C=CC=C7)N[C@H]5N8C(=O)[C@@H](CC9=CC=CC=C9)NC([C@H]8C6)=O)C[C@@H]2C(=O)N[C@H]1CC%10=CC=CC=C%10
Metabolite of Species Details
Aspergillus (NCBI:txid5052) See: PubMed
ChEBI Ontology
Outgoing (1S,4R,7R,9S)-4-benzyl-9-[(1S,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 (CHEBI:208773) is a pyrroloindole (CHEBI:48133)
IUPAC Name
(1S,4R,7R,9S)-4-benzyl-9-[(1S,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 Xref Database
64808746 ChemSpider
View more database links