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CHEBI:210985 - Monasnicotinate B

Default Structure
ChEBI IDCHEBI:210985
ChEBI NameMonasnicotinate B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H29NO4
Net Charge0
Average Mass371.477
Monoisotopic Mass371.20966
SMILESC/C=C/c1cc(/C=C(\CC(=O)CCCCC)C(C)=O)c(C(=O)OCC)cn1
InChIInChI=1S/C22H29NO4/c1-5-8-9-11-20(25)14-17(16(4)24)12-18-13-19(10-6-2)23-15-21(18)22(26)27-7-3/h6,10,12-13,15H,5,7-9,11,14H2,1-4H3/b10-6+,17-12+
InChIKeyVKRRVUCFOHUBRO-MKILNOHCSA-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 B (CHEBI:210985) is a aromatic carboxylic acid (CHEBI:33859)
Monasnicotinate B (CHEBI:210985) is a pyridines (CHEBI:26421)
IUPAC Name 
ethyl 4-[(E)-2-acetyl-4-oxonon-1-enyl]-6-[(E)-prop-1-enyl]pyridine-3-carboxylate
Manual XrefsDatabases
78435693ChemSpider