CHEBI:3514 - Ceftriaxone disodium salt hemiheptahydrate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Ceftriaxone disodium salt hemiheptahydrate
ChEBI ID CHEBI:3514
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formulae 2C18H16N8O7S3.4Na.7H2O
C36H46N16Na4O21S6
Net Charge 0
Average Mass 1323.202
Monoisotopic Mass 1322.09385
InChI InChI=1S/2C18H18N8O7S3.4Na.7H2O/c2*1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;;;;;;;;;;;/h2*5,9,15H,3-4H2,1-2H3,(H5,19,20,21,23,27,29,31,32);;;;;7*1H2/q;;4*+1;;;;;;;/p-4/b2*24-8-;;;;;;;;;;;/t2*9-,15-;;;;;;;;;;;/m11.........../s1
InChIKey PMRZKYOXTPBIQF-MAODNAKNSA-J
SMILES [C@]12(N(C(=C(CS1)CSC3=NC(C([N-]N3C)=O)=O)C([O-])=O)C([C@H]2NC(=O)/C(/C4=CSC(=N4)N)=N\OC)=O)[H].[Na+].[Na+].O.[C@]12(N(C(=C(CS1)CSC3=NC(C([N-]N3C)=O)=O)C([O-])=O)C([C@H]2NC(=O)/C(/C4=CSC(=N4)N)=N\OC)=O)[H].[Na+].[Na+].O.O.O.O.O.O
Roles Classification
Biological Role(s): drug allergen
Any drug which causes the onset of an allergic reaction.
(via cephalosporin )
antimicrobial agent
A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
(via heterocyclic antibiotic )
Application(s): drug allergen
Any drug which causes the onset of an allergic reaction.
(via cephalosporin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Ceftriaxone disodium salt hemiheptahydrate (CHEBI:3514) is a cephalosporin (CHEBI:23066)
Synonyms Sources
Ceftriaxone disodium salt hemiheptahydrate KEGG COMPOUND
Ceftriaxone sodium KEGG COMPOUND
Manual Xref Database
D00924 KEGG DRUG
View more database links
Registry Number Type Source
104376-79-6 CAS Registry Number KEGG COMPOUND
Last Modified
06 March 2017