EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:201820 - Ceftriaxone sodium hydrate (2:4:7)
| Formula | 2C18H16N8O7S3.7H2O.4Na |
| Net Charge | 0 |
| Average Mass | 1323.217 |
| Monoisotopic Mass | 1322.09385 |
| SMILES | CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CSC12)c1csc(N)n1.CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CSC12)c1csc(N)n1.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+] |
| 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,(H2,19,20)(H,21,27)(H,23,29)(H,31,32);;;;;7*1H2/q;;4*+1;;;;;;;/p-4 |
| InChIKey | KTAVBOYXMBQFGR-UHFFFAOYSA-J |
| Roles Classification |
|---|
| Biological Roles: | drug allergen Any drug which causes the onset of an allergic reaction. antimicrobial agent A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. antimicrobial agent A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. |
| Application: | drug allergen Any drug which causes the onset of an allergic reaction. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Ceftriaxone sodium hydrate (2:4:7) (CHEBI:201820) is a cephalosporin (CHEBI:23066) |
| IUPAC Name |
|---|
| tetrasodium;(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-6-oxido-5-oxo-1,2,4-triazin-3-yl)sulanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;heptahydrate |