EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:221802 - Monocerone

ChEBI IDCHEBI:221802
ChEBI NameMonocerone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H18O7
Net Charge0
Average Mass322.313
Monoisotopic Mass322.10525
SMILESCOc1cc2c(c(O)c1OC)C(=O)OC1CC(CC(C)=O)OC21
InChIInChI=1S/C16H18O7/c1-7(17)4-8-5-11-14(22-8)9-6-10(20-2)15(21-3)13(18)12(9)16(19)23-11/h6,8,11,14,18H,4-5H2,1-3H3
InChIKeyYBIUZLUVUQHDHO-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Exserohilum monoceras (ncbitaxon:95747) - PubMed (5532408)
ChEBI Ontology
Outgoing Relation(s)
Monocerone (CHEBI:221802) is a 2-benzopyran (CHEBI:38444)
IUPAC Name 
6-hydroxy-7,8-dimethoxy-2-(2-oxopropyl)-2,3,3a,9b-tetrahydrouro[3,2-c]isochromen-5-one
Manual XrefsDatabases
78444966ChemSpider