Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 02:06:30 UTC
Update Date2022-08-31 06:30:35 UTC
Metabolite IDMMDBc0009661
Metabolite Identification
Common NameBacillcoumacin E
DescriptionBacillcoumacin E belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. Based on a literature review a significant number of articles have been published on Bacillcoumacin E.
Structure
SynonymsNot Available
Molecular FormulaC21H27NO7S
Average Mass437.51
Monoisotopic Mass437.150823387
IUPAC Name(2S)-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]-2-[(2R,3S)-3-(methylsulfanyl)-5-oxooxolan-2-yl]ethanimidic acid
Traditional Name(2S)-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]-2-[(2R,3S)-3-(methylsulfanyl)-5-oxooxolan-2-yl]ethanimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(C(O)=N[C@@]([H])(CC(C)C)[C@]1([H])CC2=C(C(=O)O1)C(O)=CC=C2)[C@@]1([H])OC(=O)C[C@]1([H])SC
InChI Identifier
InChI=1S/C21H27NO7S/c1-10(2)7-12(14-8-11-5-4-6-13(23)17(11)21(27)28-14)22-20(26)18(25)19-15(30-3)9-16(24)29-19/h4-6,10,12,14-15,18-19,23,25H,7-9H2,1-3H3,(H,22,26)/t12-,14-,15-,18-,19-/m0/s1
InChI KeyMNKYNHDZSCISPZ-GOYXDOSHSA-N