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CHEBI:215524 - Asperazine C

ChEBI IDCHEBI:215524
ChEBI NameAsperazine C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H36N6O4
Net Charge0
Average Mass664.766
Monoisotopic Mass664.27980
SMILESO=C1N[C@H](Cc2ccccc2)C(=O)N[C@H]1Cc1cnc2c([C@@]34C[C@H]5C(=O)N[C@H](Cc6ccccc6)C(=O)N5[C@@H]3Nc3ccccc34)cccc12
InChIInChI=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
InChIKeyAWMBNXCUMNOLQI-VVYQAFEASA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (32408190)
ChEBI Ontology
Outgoing Relation(s)
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