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CHEBI:207113 - Aspergilline E

ChEBI IDCHEBI:207113
ChEBI NameAspergilline E
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SubmitterMetaboLights
DownloadsMolfile
FormulaC25H30N2O9
Net Charge0
Average Mass502.520
Monoisotopic Mass502.19513
SMILESCOC(=O)CCCN1C(=O)[C@@]23O[C@@]4(O)[C@@]5(O)[C@@H]2[C@@H](Cc2cccc1c23)C(C)(C)N5C(=O)[C@]4(O)[C@H](C)O
InChIInChI=1S/C25H30N2O9/c1-12(28)23(32)20(31)27-21(2,3)14-11-13-7-5-8-15-17(13)22(18(14)24(27,33)25(23,34)36-22)19(30)26(15)10-6-9-16(29)35-4/h5,7-8,12,14,18,28,32-34H,6,9-11H2,1-4H3/t12-,14+,18+,22-,23+,24-,25+/m0/s1
InChIKeyBFZGSIGGGXIFOV-FKYUPSLNSA-N
Species of MetaboliteComponentSourceComments
Aspergillus versicolor (ncbitaxon:46472) - PubMed (25226561)
ChEBI Ontology
Outgoing Relation(s)
Aspergilline E (CHEBI:207113) is a naphthofuran (CHEBI:39270)
IUPAC Name 
methyl 4-[(1R,2R,3S,4R,5S,9R)-3,4,5-trihydroxy-5-[(1S)-1-hydroxyethyl]-8,8-dimethyl-6,17-dioxo-19-oxa-7,16-diazahexacyclo[9.6.1.11,4.02,9.03,7.015,18]nonadeca-11(18),12,14-trien-16-yl]butanoate
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78441465ChemSpider