CHEBI:34730 - doxycycline hyclate

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ChEBI Name doxycycline hyclate
ChEBI ID CHEBI:34730
Definition The hemiethanolate hemihydrate of doxycycline hydrochloride. 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.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C46H58Cl2N4O18
Net Charge 0
Average Mass 1025.87500
Monoisotopic Mass 1024.31232
InChI InChI=1S/2C22H24N2O8.C2H6O.2ClH.H2O/c2*1-7-8-5-4-6-9(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;1-2-3;;;/h2*4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);3H,2H2,1H3;2*1H;1H2/t2*7-,10+,14+,15-,17-,22-;;;;/m00..../s1
InChIKey HALQELOKLVRWRI-VDBOFHIQSA-N
SMILES O.[Cl-].[Cl-].CCO.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O.[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O
Roles Classification
Biological Role(s): antibacterial drug
A drug used to treat or prevent bacterial infections.
Application(s): antibacterial drug
A drug used to treat or prevent bacterial infections.
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ChEBI Ontology
Outgoing doxycycline hyclate (CHEBI:34730) has part doxycycline HCl (CHEBI:652992)
doxycycline hyclate (CHEBI:34730) has part ethanol (CHEBI:16236)
doxycycline hyclate (CHEBI:34730) has role antibacterial drug (CHEBI:36047)
doxycycline hyclate (CHEBI:34730) is a hydrate (CHEBI:35505)
Synonyms Sources
(1S,4aS,11R,11aR,12S,12aR)-3-carbamoyl-2,4a,5,7,12-pentahydroxy-N,N,11-trimethyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-1-aminium chloride—ethanol—water (2/1/1) IUPAC
6-deoxy-5-hydroxytetracycline hydrochloride hemihydrate ChemIDplus
doxycycline hydrochloride hemiethanolate hemihydrate KEGG DRUG
Manual Xrefs Databases
D02129 KEGG DRUG
DB00254 DrugBank
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Registry Numbers Types Sources
14669767 Reaxys Registry Number Reaxys
24390-14-5 CAS Registry Number KEGG DRUG
Last Modified
16 November 2010