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CHEBI:224672 - Brevianamide S

ChEBI IDCHEBI:224672
ChEBI NameBrevianamide S
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SubmitterMetaboLights
DownloadsMolfile
FormulaC42H40N6O4
Net Charge0
Average Mass692.820
Monoisotopic Mass692.31110
SMILESC=CC(C)(C)c1nc2ccccc2c1/C=c1\nc(=O)c2n(c1=O)CCC=2C1=c2c(=O)n/c(=C\c3c(C(C)(C)C=C)nc4ccccc34)c(=O)n2CC1
InChIInChI=1S/C42H40N6O4/c1-7-41(3,4)35-27(23-13-9-11-15-29(23)43-35)21-31-39(51)47-19-17-25(33(47)37(49)45-31)26-18-20-48-34(26)38(50)46-32(40(48)52)22-28-24-14-10-12-16-30(24)44-36(28)42(5,6)8-2/h7-16,21-22,43-44H,1-2,17-20H2,3-6H3,(H,45,49)(H,46,50)/b31-21-,32-22-
InChIKeyPGXKQZMVWMPSQA-RYJWMXFHSA-N
Species of MetaboliteComponentSourceComments
Aspergillus versicolor (ncbitaxon:46472) - PubMed (22963079)
ChEBI Ontology
Outgoing Relation(s)
Brevianamide S (CHEBI:224672) is a pyrrolopyrazine (CHEBI:48337)
IUPAC Name 
(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-8-[(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-1,4-dioxo-6,7-dihydropyrrolo[1,2-a]pyrazin-8-yl]-6,7-dihydropyrrolo[1,2-a]pyrazine-1,4-dione
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28533864ChemSpider