CHEBI:209692 - Ditryptophenaline

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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 Ditryptophenaline
ChEBI ID CHEBI:209692
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C42H40N6O4
Net Charge 0
Average Mass 692.820
Monoisotopic Mass 692.31110
InChI InChI=1S/C42H40N6O4/c1-45-31(21-25-13-5-3-6-14-25)37(51)47-33(35(45)49)23-41(27-17-9-11-19-29(27)43-39(41)47)42-24-34-36(50)46(2)32(22-26-15-7-4-8-16-26)38(52)48(34)40(42)44-30-20-12-10-18-28(30)42/h3-20,31-34,39-40,43-44H,21-24H2,1-2H3/t31-,32-,33-,34-,39-,40-,41+,42?/m0/s1
InChIKey IQIGYVQQRKFGLN-CCXORTPSSA-N
SMILES O=C1N2[C@@H]3NC=4C=CC=CC4C3([C@]56C7=C(C=CC=C7)N[C@H]5N8C(=O)[C@H](CC9=CC=CC=C9)N(C([C@@H]8C6)=O)C)C[C@H]2C(=O)N([C@H]1CC%10=CC=CC=C%10)C
Metabolite of Species Details
Aspergillus flavus (NCBI:txid5059) See: DOI
ChEBI Ontology
Outgoing Ditryptophenaline (CHEBI:209692) is a pyrroloindole (CHEBI:48133)
IUPAC Name
(1S,4S,7S,9S)-4-benzyl-9-[(1S,4S,7S,9S)-4-benzyl-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Manual Xrefs Databases
9620250 ChemSpider
C22144 KEGG COMPOUND
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