Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 22:40:41 UTC
Update Date2022-08-31 06:23:04 UTC
Metabolite IDMMDBc0004835
Metabolite Identification
Common NameBacillcoumacin B
DescriptionBacillcoumacin B belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Based on a literature review a significant number of articles have been published on Bacillcoumacin B.
Structure
SynonymsNot Available
Molecular FormulaC20H28N2O7
Average Mass408.451
Monoisotopic Mass408.18965125
IUPAC Name(2S,3S)-2,3-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]-4-[(1-hydroxyethylidene)amino]butanimidic acid
Traditional Name(2S,3S)-2,3-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]-4-[(1-hydroxyethylidene)amino]butanimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CN=C(C)O)[C@]([H])(O)C(O)=N[C@@]([H])(CC(C)C)[C@]1([H])CC2=C(C(O)=CC=C2)C(=O)O1
InChI Identifier
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
InChI KeyJKCOKUNVPWIXQY-MBGYTDRXSA-N