loading...| Preferred Name |
doxycycline hyclate |
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| Synonyms |
C46H58Cl2N4O18 6-deoxy-5-hydroxytetracycline hydrochloride hemihydrate (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) doxycycline hydrochloride hemiethanolate hemihydrate |
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| ID |
http://purl.obolibrary.org/obo/CHEBI_34730 |
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| 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. |
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| has role | ||
| 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 |
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| InChIKey |
InChIKey=HALQELOKLVRWRI-VDBOFHIQSA-N |
|
| label |
doxycycline hyclate |
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| prefixIRI |
obo2:CHEBI_34730 |
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| prefLabel |
doxycycline hyclate |
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| 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 |
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| Synonym |
C46H58Cl2N4O18 6-deoxy-5-hydroxytetracycline hydrochloride hemihydrate (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) doxycycline hydrochloride hemiethanolate hemihydrate |
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| xref |
Reaxys:14669767 CASRN:24390-14-5 KEGG DRUG:D02129 DrugBank:DB00254 |
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| subClassOf |