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CHEBI:60648 - doxycycline monohydrate

ChEBI IDCHEBI:60648
ChEBI Namedoxycycline monohydrate
Stars
DefinitionThe monohydrate form of doxycycline. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis.
Last Modified16 November 2010
SubmitterGareth Owen
DownloadsMolfile
FormulaC22H24N2O8.H2O
Net Charge0
Average Mass462.455
Monoisotopic Mass462.16383
SMILESO.[H][C@@]12C(=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]3([H])[C@H]1O)C(=O)c1c(O)cccc1[C@@H]2C
InChIInChI=1S/C22H24N2O8.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1
InChIKeyXQTWDDCIUJNLTR-CVHRZJFOSA-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)
doxycycline monohydrate (CHEBI:60648) has part doxycycline (CHEBI:50845)
doxycycline monohydrate (CHEBI:60648) has role antibacterial drug (CHEBI:36047)
doxycycline monohydrate (CHEBI:60648) is a hydrate (CHEBI:35505)
IUPAC Name 
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide—water (1/1)
INN  Source
doxycyclineChemIDplus
Synonym  Source
doxycycline hydrateChEBI
Manual XrefsDatabases
D00307KEGG DRUG
DB00254DrugBank
Registry NumbersSources
CAS:17086-28-1ChemIDplus
CAS:17086-28-1KEGG DRUG