EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:200298 - methyl 4-[(E)-2-acetyl-4-oxoundec-1-enyl]-6-propylnicotinate

Default Structure
ChEBI IDCHEBI:200298
ChEBI Namemethyl 4-[(E)-2-acetyl-4-oxoundec-1-enyl]-6-propylnicotinate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H33NO4
Net Charge0
Average Mass387.520
Monoisotopic Mass387.24096
SMILESCCCCCCCC(=O)C/C(=C\c1cc(CCC)ncc1C(=O)OC)C(C)=O
InChIInChI=1S/C23H33NO4/c1-5-7-8-9-10-12-21(26)15-18(17(3)25)13-19-14-20(11-6-2)24-16-22(19)23(27)28-4/h13-14,16H,5-12,15H2,1-4H3/b18-13+
InChIKeyIWAPLOITRVNZAP-QGOAFFKASA-N
Species of MetaboliteComponentSourceComments
Monascus purpureus (ncbitaxon:5098) - DOI (10.1002/hlca.201100017)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
methyl 4-[(E)-2-acetyl-4-oxoundec-1-enyl]-6-propylnicotinate (CHEBI:200298) is a aromatic carboxylic acid (CHEBI:33859)
methyl 4-[(E)-2-acetyl-4-oxoundec-1-enyl]-6-propylnicotinate (CHEBI:200298) is a pyridines (CHEBI:26421)
IUPAC Name 
methyl 4-[(E)-2-acetyl-4-oxoundec-1-enyl]-6-propylpyridine-3-carboxylate
Manual XrefsDatabases
78435584ChemSpider