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CHEBI:3535 - cephalexin monohydrate

Default Structure
ChEBI IDCHEBI:3535
ChEBI Namecephalexin monohydrate
Stars
DefinitionA hydrate of cephalexin consisting of equimolar amounts of hydrate and cephalexin.
Last Modified21 August 2017
DownloadsMolfile
FormulaC16H17N3O4S.H2O
Net Charge0
Average Mass365.411
Monoisotopic Mass365.10454
SMILESO.[H][C@]12SCC(C)=C(C(=O)O)N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1
InChIInChI=1S/C16H17N3O4S.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H2/t10-,11-,15-;/m1./s1
InChIKeyAVGYWQBCYZHHPN-CYJZLJNKSA-N
Roles Classification
Biological Role:
antibacterial drug  A drug used to treat or prevent bacterial infections.
Application:
antibacterial drug  A drug used to treat or prevent bacterial infections.
ChEBI Ontology
Outgoing Relation(s)
cephalexin monohydrate (CHEBI:3535) has part cephalexin (CHEBI:3534)
cephalexin monohydrate (CHEBI:3535) has role antibacterial drug (CHEBI:36047)
cephalexin monohydrate (CHEBI:3535) is a hydrate (CHEBI:35505)
IUPAC Names 
(6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid—water (1/1)
7β-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid—water (1/1)
Synonyms  Source
7-(D-α-amino-α-phenylacetamido)-3-methyl-3-cephem-4-carboxylic acid monohydrateChemIDplus
cefalexin·H2OChEBI
cefalexin hydrateChEBI
cefalexin monohydrateChEBI
CephalexinKEGG COMPOUND
cephalexin·H2OChEBI
Manual XrefsDatabases
C08099KEGG COMPOUND
D00906KEGG DRUG
DB00567DrugBank
Registry NumbersSources
Beilstein:8175806Beilstein
CAS:23325-78-2KEGG COMPOUND
CAS:23325-78-2ChemIDplus