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CHEBI:34730 - doxycycline hyclate
| Formula | 2C22H25N2O8.C2H6O.2Cl.H2O |
| Net Charge | 0 |
| Average Mass | 1025.886 |
| Monoisotopic Mass | 1024.31232 |
| SMILES | CCO.O.[Cl-].[Cl-].[H][C@@]12C(=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]3([H])[C@H]1O)C(=O)c1c(O)cccc1[C@@H]2C.[H][C@@]12C(=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]3([H])[C@H]1O)C(=O)c1c(O)cccc1[C@@H]2C |
| 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 |
| 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 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 | Source |
|---|---|
| (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 |