CHEBI:31729 - Isoniazid calcium pyruvate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Isoniazid calcium pyruvate
ChEBI ID CHEBI:31729
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formulae 2C9H8N3O3.Ca
C18H16CaN6O6
Net Charge 0
Average Mass 452.435
Monoisotopic Mass 452.07572
InChI InChI=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+;
InChIKey MNXSNBWJLVPGGM-HHWAHKQESA-L
SMILES C1(=CC=NC=C1)C(N/N=C(/C([O-])=O)\C)=O.[Ca+2].C1(=CC=NC=C1)C(N/N=C(/C([O-])=O)\C)=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
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ChEBI Ontology
Outgoing Isoniazid calcium pyruvate (CHEBI:31729) is a aromatic carboxylic acid (CHEBI:33859)
Isoniazid calcium pyruvate (CHEBI:31729) is a pyridinemonocarboxylic acid (CHEBI:26420)
Synonyms Sources
Isoniazid calcium pyruvate KEGG COMPOUND
Pyruvic acid calcium isoniazid KEGG COMPOUND
Manual Xref Database
D01501 KEGG DRUG
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Registry Number Type Source
3428-05-5 CAS Registry Number KEGG COMPOUND
Last Modified
06 March 2017