EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:208544 - Bacillcoumacin C

ChEBI IDCHEBI:208544
ChEBI NameBacillcoumacin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H28N2O7
Net Charge0
Average Mass420.462
Monoisotopic Mass420.18965
SMILESCC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](O)[C@H]1CCC(=O)N1)[C@@H]1Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C21H28N2O7/c1-10(2)8-13(15-9-11-4-3-5-14(24)17(11)21(29)30-15)23-20(28)19(27)18(26)12-6-7-16(25)22-12/h3-5,10,12-13,15,18-19,24,26-27H,6-9H2,1-2H3,(H,22,25)(H,23,28)/t12-,13+,15+,18+,19+/m1/s1
InChIKeyCCOHPHRFRLRTHQ-MGYLJIMESA-N
Species of MetaboliteComponentSourceComments
Bacillusspecies (in: firmicutes) (ncbitaxon:1409) - DOI (10.1016/j.tetlet.2014.09.100)
ChEBI Ontology
Outgoing Relation(s)
Bacillcoumacin C (CHEBI:208544) is a 2-benzopyran (CHEBI:38444)
IUPAC Name 
(2S,3S)-2,3-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]-3-[(2R)-5-oxopyrrolidin-2-yl]propanamide
Manual XrefsDatabases
40256605ChemSpider