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CHEBI:227677 - Aspergilazine A

ChEBI IDCHEBI:227677
ChEBI NameAspergilazine A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC32H32N6O4
Net Charge0
Average Mass564.646
Monoisotopic Mass564.24850
SMILESO=C1N[C@@H](Cc2cnc3ccc(-n4cc(C[C@@H]5NC(=O)[C@@H]6CCCN6C5=O)c5ccccc54)cc23)C(=O)N2CCC[C@@H]12
InChIInChI=1S/C32H32N6O4/c39-29-27-7-3-11-36(27)31(41)24(34-29)13-18-16-33-23-10-9-20(15-22(18)23)38-17-19(21-5-1-2-6-26(21)38)14-25-32(42)37-12-4-8-28(37)30(40)35-25/h1-2,5-6,9-10,15-17,24-25,27-28,33H,3-4,7-8,11-14H2,(H,34,39)(H,35,40)/t24-,25-,27-,28-/m0/s1
InChIKeyJEMUKHUDECTHAQ-XEZODYMFSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - DOI (10.1016/j.tetlet.2012.03.043)
ChEBI Ontology
Outgoing Relation(s)
Aspergilazine A (CHEBI:227677) has functional parent α-amino acid (CHEBI:33704)
Aspergilazine A (CHEBI:227677) is a organonitrogen compound (CHEBI:35352)
Aspergilazine A (CHEBI:227677) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(3S,8aS)-3-[[5-[3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]indol-1-yl]-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
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