EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:201037 - Penicolinate B

ChEBI IDCHEBI:201037
ChEBI NamePenicolinate B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H30N2O4
Net Charge0
Average Mass398.503
Monoisotopic Mass398.22056
SMILESCOC(=O)c1ccc(CCCCCCCCCCc2ccc(C(=O)O)nc2)cn1
InChIInChI=1S/C23H30N2O4/c1-29-23(28)21-15-13-19(17-25-21)11-9-7-5-3-2-4-6-8-10-18-12-14-20(22(26)27)24-16-18/h12-17H,2-11H2,1H3,(H,26,27)
InChIKeyCXLUZXYNRSVBKX-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies BCC16054 (ncbitaxon:1323390) - DOI (10.1016/j.tetlet.2012.11.028)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Penicolinate B (CHEBI:201037) is a pyrimidinecarboxylic acid (CHEBI:78574)
IUPAC Name 
5-[10-(6-methoxycarbonylpyridin-3-yl)decyl]pyridine-2-carboxylic acid
Manual XrefsDatabases
78434684ChemSpider