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CHEBI:202729 - Aspergilline D

ChEBI IDCHEBI:202729
ChEBI NameAspergilline D
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SubmitterMetaboLights
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FormulaC21H24N2O7
Net Charge0
Average Mass416.430
Monoisotopic Mass416.15835
SMILESC[C@H](O)[C@@]1(O)C(=O)N2C(C)(C)[C@@H]3Cc4cccc5c4[C@@]4(O[C@@]1(O)[C@@]2(O)[C@H]34)C(=O)N5C
InChIInChI=1S/C21H24N2O7/c1-9(24)19(27)16(26)23-17(2,3)11-8-10-6-5-7-12-13(10)18(15(25)22(12)4)14(11)20(23,28)21(19,29)30-18/h5-7,9,11,14,24,27-29H,8H2,1-4H3/t9-,11+,14+,18-,19+,20-,21+/m0/s1
InChIKeyPQCKBAMPLOMUBD-WIOCFUBSSA-N
Species of MetaboliteComponentSourceComments
Aspergillus versicolor (ncbitaxon:46472) - PubMed (25226561)
ChEBI Ontology
Outgoing Relation(s)
Aspergilline D (CHEBI:202729) is a naphthofuran (CHEBI:39270)
IUPAC Name 
(1R,2R,3S,4R,5S,9R)-3,4,5-trihydroxy-5-[(1S)-1-hydroxyethyl]-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
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35516791ChemSpider