EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:222980 - Monasnicotinate C

Default Structure
ChEBI IDCHEBI:222980
ChEBI NameMonasnicotinate C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H31NO4
Net Charge0
Average Mass385.504
Monoisotopic Mass385.22531
SMILESC/C=C/c1cc(/C=C(\CC(=O)CCCCCCC)C(C)=O)c(C(=O)OC)cn1
InChIInChI=1S/C23H31NO4/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/h6,11,13-14,16H,5,7-10,12,15H2,1-4H3/b11-6+,18-13+
InChIKeySTZHZPXESUIVNZ-JQQRNLMQSA-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 C (CHEBI:222980) is a aromatic carboxylic acid (CHEBI:33859)
Monasnicotinate C (CHEBI:222980) is a pyridines (CHEBI:26421)
IUPAC Name 
methyl 4-[(E)-2-acetyl-4-oxoundec-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate
Manual XrefsDatabases
78435724ChemSpider