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CHEBI:198969 - Aspergilline B

ChEBI IDCHEBI:198969
ChEBI NameAspergilline B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H26N2O8
Net Charge0
Average Mass458.467
Monoisotopic Mass458.16892
SMILESCOC(=O)CCCN1C(=O)[C@]23O[C@]4(O)[C@@H](O)C(=O)N5C(C)(C)[C@H](Cc6cccc1c62)[C@H]3[C@@]54O
InChIInChI=1S/C23H26N2O8/c1-20(2)12-10-11-6-4-7-13-15(11)21(19(29)24(13)9-5-8-14(26)32-3)16(12)22(30)23(31,33-21)17(27)18(28)25(20)22/h4,6-7,12,16-17,27,30-31H,5,8-10H2,1-3H3/t12-,16-,17+,21+,22+,23-/m1/s1
InChIKeyJOKHRCHQTQMREM-JNLXTINGSA-N
Species of MetaboliteComponentSourceComments
Aspergillus versicolor (ncbitaxon:46472) - PubMed (25226561)
ChEBI Ontology
Outgoing Relation(s)
Aspergilline B (CHEBI:198969) is a naphthofuran (CHEBI:39270)
IUPAC Name 
methyl 4-[(1R,2R,3S,4R,5R,9R)-3,4,5-trihydroxy-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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78440761ChemSpider