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CHEBI:31729 - Isoniazid calcium pyruvate

ChEBI IDCHEBI:31729
ChEBI NameIsoniazid calcium pyruvate
Stars
Last Modified6 March 2017
DownloadsMolfile
Formula2C9H8N3O3.Ca
Net Charge0
Average Mass452.440
Monoisotopic Mass452.07572
SMILESC/C(=N\NC(=O)c1ccncc1)C(=O)[O-].C/C(=N\NC(=O)c1ccncc1)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C9H9N3O3.Ca/c2*1-6(9(14)15)11-12-8(13)7-2-4-10-5-3-7;/h2*2-5H,1H3,(H,12,13)(H,14,15);/q;;+2/p-2/b2*11-6+;
InChIKeyMNXSNBWJLVPGGM-HHWAHKQESA-L
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Isoniazid calcium pyruvate (CHEBI:31729) is a aromatic carboxylic acid (CHEBI:33859)
Isoniazid calcium pyruvate (CHEBI:31729) is a pyridinemonocarboxylic acid (CHEBI:26420)
Synonyms  Source
Isoniazid calcium pyruvateKEGG COMPOUND
Pyruvic acid calcium isoniazidKEGG COMPOUND
Manual XrefsDatabases
D01501KEGG DRUG
Registry NumbersSources
CAS:3428-05-5KEGG COMPOUND