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CHEBI:201112 - Bacillcoumacin B

ChEBI IDCHEBI:201112
ChEBI NameBacillcoumacin B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC20H28N2O7
Net Charge0
Average Mass408.451
Monoisotopic Mass408.18965
SMILESCC(=O)NC[C@H](O)[C@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C20H28N2O7/c1-10(2)7-13(22-19(27)18(26)15(25)9-21-11(3)23)16-8-12-5-4-6-14(24)17(12)20(28)29-16/h4-6,10,13,15-16,18,24-26H,7-9H2,1-3H3,(H,21,23)(H,22,27)/t13-,15-,16-,18-/m0/s1
InChIKeyJKCOKUNVPWIXQY-MBGYTDRXSA-N
Species of MetaboliteComponentSourceComments
Bacillusspecies (in: firmicutes) (ncbitaxon:1409) - DOI (10.1016/j.tetlet.2014.09.100)
ChEBI Ontology
Outgoing Relation(s)
Bacillcoumacin B (CHEBI:201112) has functional parent γ-amino acid (CHEBI:33707)
Bacillcoumacin B (CHEBI:201112) is a organonitrogen compound (CHEBI:35352)
Bacillcoumacin B (CHEBI:201112) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(2S,3S)-4-acetamido-2,3-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]butanamide
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