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CHEBI:223686 - 22-O-(N-Me-L-valyl)-21-epi-aflaquinolone B

ChEBI IDCHEBI:223686
ChEBI Name22-O-(N-Me-L-valyl)-21-epi-aflaquinolone B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC32H42N2O6
Net Charge0
Average Mass550.696
Monoisotopic Mass550.30429
SMILESCN[C@H](C(=O)O[C@@H]1CC[C@@](C)(/C=C/c2ccc3c(c2O)[C@@](O)(c2ccccc2)[C@H](OC)C(=O)N3)C[C@H]1C)C(C)C
InChIInChI=1S/C32H42N2O6/c1-19(2)26(33-5)30(37)40-24-15-17-31(4,18-20(24)3)16-14-21-12-13-23-25(27(21)35)32(38,22-10-8-7-9-11-22)28(39-6)29(36)34-23/h7-14,16,19-20,24,26,28,33,35,38H,15,17-18H2,1-6H3,(H,34,36)/b16-14+/t20-,24-,26+,28-,31-,32+/m1/s1
InChIKeyHXDOHVMCRWLYFS-XCNYLRODSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (25420212)
ChEBI Ontology
Outgoing Relation(s)
22-O-(N-Me-L-valyl)-21-epi-aflaquinolone B (CHEBI:223686) is a quinolines (CHEBI:26513)
IUPAC Name 
[(1R,2R,4R)-4-[(E)-2-[(3S,4S)-4,5-dihydroxy-3-methoxy-2-oxo-4-phenyl-1,3-dihydroquinolin-6-yl]ethenyl]-2,4-dimethylcyclohexyl] (2S)-3-methyl-2-(methylamino)butanoate
Manual XrefsDatabases
34981556ChemSpider