Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-09 16:13:00 UTC |
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Update Date | 2021-09-14 15:44:48 UTC |
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HMDB ID | HMDB0061020 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-desmethylclarithromycin |
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Description | N-desmethylclarithromycin is a metabolite of clarithromycin. Clarithromycin is a macrolide antibiotic used to treat pharyngitis, tonsillitis, acute maxillary sinusitis, acute bacterial exacerbation of chronic bronchitis, pneumonia (especially atypical pneumonias associated with Chlamydia pneumoniae or TWAR), skin and skin structure infections. In addition, it is sometimes used to treat Legionellosis, Helicobacter pylori, and lyme disease. (Wikipedia) |
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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(C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](NC)[C@@H]2O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC InChI=1S/C37H67NO13/c1-14-25-37(10,44)30(41)20(4)27(39)18(2)16-36(9,46-13)32(51-34-28(40)24(38-11)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-35(8,45-12)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44H,14-17H2,1-13H3/t18-,19+,20+,21?,22-,23-,24-,25-,26-,28+,29-,30-,31-,32+,34-,35+,36+,37-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C37H67NO13 |
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Average Molecular Weight | 733.9268 |
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Monoisotopic Molecular Weight | 733.461241235 |
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IUPAC Name | (3R,4R,6S,7S,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione |
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Traditional Name | (3R,4R,6S,7S,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-6-{[(2R,3S,4R,6S)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione |
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CAS Registry Number | Not Available |
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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(C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](NC)[C@@H]2O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC |
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InChI Identifier | InChI=1S/C37H67NO13/c1-14-25-37(10,44)30(41)20(4)27(39)18(2)16-36(9,46-13)32(51-34-28(40)24(38-11)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-35(8,45-12)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44H,14-17H2,1-13H3/t18-,19+,20+,21?,22-,23-,24-,25-,26-,28+,29-,30-,31-,32+,34-,35+,36+,37-/m1/s1 |
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InChI Key | CIJTVUQEURKBDL-ZVGWNXEOSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Aminoglycosides |
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Alternative Parents | |
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Substituents | - Aminoglycoside core
- Macrolide
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Oxane
- Tertiary alcohol
- 1,2-aminoalcohol
- Secondary alcohol
- Cyclic ketone
- Amino acid or derivatives
- Lactone
- Ketone
- Carboxylic acid ester
- Secondary amine
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Ether
- Secondary aliphatic amine
- Dialkyl ether
- Organonitrogen compound
- Organopnictogen compound
- Carbonyl group
- Organic nitrogen compound
- Organic oxide
- Amine
- Alcohol
- Hydrocarbon derivative
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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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 | Not Available | Not Available | LogP | Not Available | 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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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kf-9400011500-abfe25bbc9b035797f9f | 2017-11-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_1_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_1_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_1_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_7) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_8) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_9) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_10) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_11) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_12) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_13) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_14) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_15) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_16) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-desmethylclarithromycin GC-MS (TMS_2_17) - 70eV, Positive | Not Available | 2021-10-18 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-desmethylclarithromycin 10V, Positive-QTOF | splash10-05u6-0100190400-e18a88a37c8214ba1379 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-desmethylclarithromycin 20V, Positive-QTOF | splash10-053r-0300980000-31acdad1d1ace3203cd2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-desmethylclarithromycin 40V, Positive-QTOF | splash10-00lr-8200960000-f803ae06d804681c797e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-desmethylclarithromycin 10V, Negative-QTOF | splash10-01qi-0500080900-c9fc4a49c0747438ada8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-desmethylclarithromycin 20V, Negative-QTOF | splash10-022i-0200290200-a7945b485a28dd9f215f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-desmethylclarithromycin 40V, Negative-QTOF | splash10-0ab9-9300840000-9ae7e0743f2f38f26d45 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-desmethylclarithromycin 10V, Positive-QTOF | splash10-001i-0000010900-ffaf8909547541d6dccf | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-desmethylclarithromycin 20V, Positive-QTOF | splash10-004i-1900072400-197c3a8004ab1bfc0dc4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-desmethylclarithromycin 40V, Positive-QTOF | splash10-057l-9700000000-f844e4688ca8d4a31209 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-desmethylclarithromycin 10V, Negative-QTOF | splash10-001i-0000000900-c24ed69e93bbfed40bb1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-desmethylclarithromycin 20V, Negative-QTOF | splash10-01q9-0900000500-f0a00cdf361b35b59bad | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-desmethylclarithromycin 40V, Negative-QTOF | splash10-004l-4900010300-3956c1bdf1e818ae9aca | 2021-09-24 | Wishart Lab | View Spectrum |
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