Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:16:50 UTC |
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Update Date | 2022-03-07 02:51:47 UTC |
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HMDB ID | HMDB0014916 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Roxithromycin |
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Description | Roxithromycin is a semi-synthetic macrolide antibiotic. It is very similar in composition, chemical structure and mechanism of action to erythromycin, azithromycin, or clarithromycin. Roxithromycin prevents bacteria from growing, by interfering with their protein synthesis. Roxithromycin binds to the subunit 50S of the bacterial ribosome, and thus inhibits the translocation of peptides. Roxithromycin has similar antimicrobial spectrum as erythromycin, but is more effective against certain gram-negative bacteria, particularly Legionella pneumophila. It can treat respiratory tract, urinary and soft tissue infections. |
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Structure | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 |
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Synonyms | Value | Source |
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9-[O-(2-Methoxyethoxymethyl)-oxime] OF erythromycin | ChEBI | 1a Brand OF roxithromycin | HMDB | Hoechst brand OF roxithromycin | HMDB | Knoll brand OF roxithromycin | HMDB | MIP brand OF roxithromycin | HMDB | Macrosil | HMDB | Roxi basics | HMDB | Roxi-paed 1a pharma | HMDB | Roxibeta | HMDB | Wolff brand OF roxithromycin | HMDB | Basics brand OF roxithromycin | HMDB | Faes brand OF roxithromycin | HMDB | Hexal brand OF roxithromycin | HMDB | Infectoroxit | HMDB | Rotesan | HMDB | Roxi tad | HMDB | Roxi-Q | HMDB | Roxi-saar | HMDB | Roxigrün | HMDB | Roxithromycin hexal brand | HMDB | Betapharm brand OF roxithromycin | HMDB | Roxidura | HMDB | Aventis brand OF roxithromycin | HMDB | Biaxsig | HMDB | Juta brand OF roxithromycin | HMDB | Merck dura brand OF roxithromycin | HMDB | Roxi-wolff | HMDB | Roxigamma | HMDB | Rulid | HMDB | TAD brand OF roxithromycin | HMDB | Wörwag brand OF roxithromycin | HMDB | Alpharma brand OF roxithromycin | HMDB | Claramid | HMDB | Grünenthal brand OF roxithromycin | HMDB | Infectopharm brand OF roxithromycin | HMDB | Lichtenstein brand OF roxithromycin | HMDB | MTW Brand OF roxithromycin | HMDB | MTW-Roxithromycin | HMDB | Medeva brand OF roxithromycin | HMDB | Pfizer brand OF roxithromycin | HMDB | Rotramin | HMDB | Roxi 1a pharma | HMDB | Roxi-puren | HMDB | Roxihexal | HMDB | Roxithro-lich | HMDB | Rulide | HMDB | Sigma brand OF roxithromycin | HMDB | CT-Arzneimittel brand OF roxithromycin | HMDB | Roxi von CT | HMDB |
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Chemical Formula | C41H76N2O15 |
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Average Molecular Weight | 837.0465 |
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Monoisotopic Molecular Weight | 836.524569772 |
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IUPAC Name | (3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-1-oxacyclotetradecan-2-one |
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Traditional Name | roxiβ |
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CAS Registry Number | 80214-83-1 |
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SMILES | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O |
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InChI Identifier | InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 |
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InChI Key | RXZBMPWDPOLZGW-HITVVWEBSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Not Available |
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Direct Parent | Benzene and substituted derivatives |
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Alternative Parents | |
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Substituents | - Monocyclic benzene moiety
- Alkylhydrazine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Hydrazine derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 0.19 g/L | Not Available | LogP | 1.7 | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental LC-MS/MS | LC-MS/MS Spectrum - Roxithromycin LC-ESI-qTof , Positive-QTOF | splash10-0aor-3911000000-4cbf211b5d9e86f931c0 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Roxithromycin LC-ESI-ITFT , positive-QTOF | splash10-00xr-0000493040-58979c13aa08aabece66 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Roxithromycin LC-ESI-ITFT , positive-QTOF | splash10-00di-0000090010-6a8aec8cf2250a61f51e | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Roxithromycin LC-ESI-ITFT , positive-QTOF | splash10-00fr-0000095000-b6d63d80187aeea8a81f | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Roxithromycin LC-ESI-ITFT , positive-QTOF | splash10-00b9-0000159000-4d5697a33fe979ce33e3 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Roxithromycin , positive-QTOF | splash10-0a4i-2911101000-e3794cff943215a188cb | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Roxithromycin , positive-QTOF | splash10-0aor-3911000000-4cbf211b5d9e86f931c0 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Roxithromycin 30V, Positive-QTOF | splash10-0a4i-3900000000-9291d800e28196af2421 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Roxithromycin 15V, Positive-QTOF | splash10-056r-0800019000-de0949e221fc1b957fc8 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Roxithromycin 45V, Positive-QTOF | splash10-0089-9400000000-6a952d97276edb4b15dd | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Roxithromycin 60V, Positive-QTOF | splash10-0089-9100000000-4587d24b0c13c9b2aded | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Roxithromycin 30V, Positive-QTOF | splash10-0a4i-3900000000-eb3beb1e462ffecb8970 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Roxithromycin 90V, Positive-QTOF | splash10-0089-9000000000-1084d21308a55dd8da00 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Roxithromycin 75V, Positive-QTOF | splash10-0089-9000000000-6c3d2ecba29015d528a3 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Roxithromycin 35V, Positive-QTOF | splash10-00fr-0000095000-b6d63d80187aeea8a81f | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Roxithromycin 90V, Positive-QTOF | splash10-0089-9000000000-2d83c8dc4047e748f8c1 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Roxithromycin 10V, Positive-QTOF | splash10-01s9-5100029140-40e43637a280a4eb46aa | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Roxithromycin 20V, Positive-QTOF | splash10-00di-2200095000-16b1ef7907f8808065a2 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Roxithromycin 40V, Positive-QTOF | splash10-006x-9100160000-85b185754c8ef3a49170 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Roxithromycin 10V, Negative-QTOF | splash10-004i-2500069830-f89e7f69e1091b4b9b7d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Roxithromycin 20V, Negative-QTOF | splash10-00dj-5400089510-c2329a0e31fc4cd9d425 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Roxithromycin 40V, Negative-QTOF | splash10-0002-3200096100-351f99c960e0a3fb10da | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Roxithromycin 10V, Positive-QTOF | splash10-000i-0000000490-a5cea0c54f2de2b57bc2 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Roxithromycin 20V, Positive-QTOF | splash10-0bvi-8900014460-57d3c795b0641e146204 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Roxithromycin 40V, Positive-QTOF | splash10-0a4i-9600000000-a2f0b281a66db810ca71 | 2021-10-11 | Wishart Lab | View Spectrum |
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