EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:223453 - Protuboxepin E

ChEBI IDCHEBI:223453
ChEBI NameProtuboxepin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H23N3O3
Net Charge0
Average Mass377.444
Monoisotopic Mass377.17394
SMILESCCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)n2c1nc1c(O)cccc1c2=O
InChIInChI=1S/C22H23N3O3/c1-3-13(2)18-20-23-19-15(10-7-11-17(19)26)22(28)25(20)16(21(27)24-18)12-14-8-5-4-6-9-14/h4-11,13,16,18,26H,3,12H2,1-2H3,(H,24,27)/t13?,16-,18+/m1/s1
InChIKeyIHICXZWKNHGSOP-LLJXTTFASA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (26506361)
ChEBI Ontology
Outgoing Relation(s)
Protuboxepin E (CHEBI:223453) is a quinazolines (CHEBI:38530)
IUPAC Name 
(1S,4R)-4-benzyl-1-butan-2-yl-10-hydroxy-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione
Manual XrefsDatabases
40256682ChemSpider