EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:207368 - Bacillcoumacin E

ChEBI IDCHEBI:207368
ChEBI NameBacillcoumacin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H27NO7S
Net Charge0
Average Mass437.514
Monoisotopic Mass437.15082
SMILESCS[C@H]1CC(=O)O[C@@H]1[C@H](O)C(=O)N[C@@H](CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1
InChIInChI=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
InChIKeyMNKYNHDZSCISPZ-GOYXDOSHSA-N
Species of MetaboliteComponentSourceComments
Bacillusspecies (in: firmicutes) (ncbitaxon:1409) - DOI (10.1016/j.tetlet.2014.09.100)
ChEBI Ontology
Outgoing Relation(s)
Bacillcoumacin E (CHEBI:207368) is a 2-benzopyran (CHEBI:38444)
IUPAC Name 
(2S)-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]-2-[(2R,3S)-3-methylsulanyl-5-oxooxolan-2-yl]acetamide
Manual XrefsDatabases
40256607ChemSpider