CHEBI:207113 - Aspergilline E

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Aspergilline E
ChEBI ID CHEBI:207113
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H30N2O9
Net Charge 0
Average Mass 502.520
Monoisotopic Mass 502.19513
InChI InChI=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
InChIKey BFZGSIGGGXIFOV-FKYUPSLNSA-N
SMILES O=C1N(C=2C=CC=C3C2[C@@]14O[C@]5(O)[C@](O)(C(=O)N6[C@@]5([C@@H]4[C@H](C6(C)C)C3)O)[C@@H](O)C)CCCC(=O)OC
Metabolite of Species Details
Aspergillus versicolor (NCBI:txid46472) See: PubMed
ChEBI Ontology
Outgoing 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
Manual Xref Database
78441465 ChemSpider
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