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CHEBI:215517 - Asperazine B

ChEBI IDCHEBI:215517
ChEBI NameAsperazine B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC40H36N6O5
Net Charge0
Average Mass680.765
Monoisotopic Mass680.27472
SMILESO=C1N[C@H](Cc2ccc(O)cc2)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/C40H36N6O5/c47-25-15-13-23(14-16-25)17-30-35(48)43-31(36(49)42-30)19-24-21-41-34-26(24)9-6-11-28(34)40-20-33-37(50)44-32(18-22-7-2-1-3-8-22)38(51)46(33)39(40)45-29-12-5-4-10-27(29)40/h1-16,21,30-33,39,41,45,47H,17-20H2,(H,42,49)(H,43,48)(H,44,50)/t30-,31+,32-,33+,39-,40-/m1/s1
InChIKeySSPQFDPZFDHFQA-JQLKQZRRSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (32408190)
ChEBI Ontology
Outgoing Relation(s)
Asperazine B (CHEBI:215517) is a pyrroloindole (CHEBI:48133)
IUPAC Name 
(1R,4R,7S,9R)-4-benzyl-9-[3-[[(2S,5R)-5-[(4-hydroxyphenyl)methyl]-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