EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:31724 - Isoaminile citrate

Default Structure
ChEBI IDCHEBI:31724
ChEBI NameIsoaminile citrate
Stars
Last Modified6 March 2017
DownloadsMolfile
FormulaC16H24N2.C6H8O7
Net Charge0
Average Mass436.505
Monoisotopic Mass436.22095
SMILESCC(CC(C#N)(c1ccccc1)C(C)C)N(C)C.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H24N2.C6H8O7/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-10,13-14H,11H2,1-5H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyZXASMEUEMIIBDZ-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
Isoaminile citrate (CHEBI:31724) is a carbonyl compound (CHEBI:36586)
Synonym  Source
Isoaminile citrateKEGG COMPOUND
Manual XrefsDatabases
D01490KEGG DRUG
Registry NumbersSources
CAS:28416-66-2KEGG COMPOUND