CHEBI:201112 - Bacillcoumacin B

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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 Bacillcoumacin B
ChEBI ID CHEBI:201112
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C20H28N2O7
Net Charge 0
Average Mass 408.451
Monoisotopic Mass 408.18965
InChI InChI=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
InChIKey JKCOKUNVPWIXQY-MBGYTDRXSA-N
SMILES O=C1O[C@H]([C@@H](NC(=O)[C@@H](O)[C@@H](O)CNC(=O)C)CC(C)C)CC=2C1=C(O)C=CC2
Metabolite of Species Details
Bacillusspecies (in: firmicutes) (NCBI:txid1409) See: DOI
ChEBI Ontology
Outgoing 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
Manual Xref Database
40256604 ChemSpider
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