EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:199865 - Monasnicotinate A

Default Structure
ChEBI IDCHEBI:199865
ChEBI NameMonasnicotinate A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H27NO4
Net Charge0
Average Mass357.450
Monoisotopic Mass357.19401
SMILESC/C=C/c1cc(/C=C(\CC(=O)CCCCC)C(C)=O)c(C(=O)OC)cn1
InChIInChI=1S/C21H27NO4/c1-5-7-8-10-19(24)13-16(15(3)23)11-17-12-18(9-6-2)22-14-20(17)21(25)26-4/h6,9,11-12,14H,5,7-8,10,13H2,1-4H3/b9-6+,16-11+
InChIKeyRPAHYMJQVFKTRQ-KCJIIOMUSA-N
Species of MetaboliteComponentSourceComments
Monascus (ncbitaxon:5097) - PubMed (21654578)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Monasnicotinate A (CHEBI:199865) is a aromatic carboxylic acid (CHEBI:33859)
Monasnicotinate A (CHEBI:199865) is a pyridines (CHEBI:26421)
IUPAC Name 
methyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate
Manual XrefsDatabases
28533861ChemSpider