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CHEBI:31901 - Nicametate citrate

Default Structure
ChEBI IDCHEBI:31901
ChEBI NameNicametate citrate
Stars
Last Modified6 March 2017
DownloadsMolfile
FormulaC12H18N2O2.C6H8O7
Net Charge0
Average Mass414.411
Monoisotopic Mass414.16383
SMILESCCN(CC)CCOC(=O)c1cccnc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H18N2O2.C6H8O7/c1-3-14(4-2)8-9-16-12(15)11-6-5-7-13-10-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10H,3-4,8-9H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyIABBAGAOMDWOCW-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Nicametate citrate (CHEBI:31901) is a aromatic carboxylic acid (CHEBI:33859)
Nicametate citrate (CHEBI:31901) is a pyridines (CHEBI:26421)
Synonym  Source
Nicametate citrateKEGG COMPOUND
Manual XrefsDatabases
D01232KEGG DRUG
Registry NumbersSources
CAS:1641-74-3KEGG COMPOUND