CHEBI:216953 - Aspergilline A

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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 A
ChEBI ID CHEBI:216953
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C19H20N2O6
Net Charge 0
Average Mass 372.377
Monoisotopic Mass 372.13214
InChI InChI=1S/C19H20N2O6/c1-16(2)9-7-8-5-4-6-10-11(8)17(15(24)20(10)3)12(9)18(25)19(26,27-17)13(22)14(23)21(16)18/h4-6,9,12-13,22,25-26H,7H2,1-3H3/t9-,12-,13+,17+,18+,19-/m1/s1
InChIKey YIGBDGWSJIGYOK-NMNSOAEXSA-N
SMILES O=C1N(C=2C=CC=C3C2[C@@]14O[C@]5(O)[C@@H](O)C(=O)N6[C@@]5([C@@H]4[C@H](C6(C)C)C3)O)C
Metabolite of Species Details
Aspergillus versicolor (NCBI:txid46472) See: PubMed
ChEBI Ontology
Outgoing Aspergilline A (CHEBI:216953) is a naphthofuran (CHEBI:39270)
IUPAC Name
(1R,2R,3S,4R,5R,9R)-3,4,5-trihydroxy-8,8,16-trimethyl-19-oxa-7,16-diazahexacyclo[9.6.1.11,4.02,9.03,7.015,18]nonadeca-11(18),12,14-triene-6,17-dione
Manual Xref Database
75585810 ChemSpider
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