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CHEBI:200454 - Penicolinate C

ChEBI IDCHEBI:200454
ChEBI NamePenicolinate C
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SubmitterMetaboLights
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FormulaC22H28N2O4
Net Charge0
Average Mass384.476
Monoisotopic Mass384.20491
SMILESCOC(=O)c1ccc(CCCCCCCCc2ccc(C(=O)OC)nc2)cn1
InChIInChI=1S/C22H28N2O4/c1-27-21(25)19-13-11-17(15-23-19)9-7-5-3-4-6-8-10-18-12-14-20(24-16-18)22(26)28-2/h11-16H,3-10H2,1-2H3
InChIKeyJAANGLDOUAZYFO-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 C (CHEBI:200454) is a pyrimidinecarboxylic acid (CHEBI:78574)
IUPAC Name 
methyl 5-[8-(6-methoxycarbonylpyridin-3-yl)octyl]pyridine-2-carboxylate
Manual XrefsDatabases
78434663ChemSpider