| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 10:51:55 UTC |
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| Update Date | 2016-11-09 01:22:54 UTC |
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| Accession Number | CHEM043382 |
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| Identification |
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| Common Name | azithromycin metabolite |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C30H58N2O9 |
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| Average Molecular Mass | 590.799 g/mol |
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| Monoisotopic Mass | 590.414 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 11-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one |
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| Traditional Name | 11-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one |
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| SMILES | CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O |
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| InChI Identifier | InChI=1S/C30H58N2O9/c1-12-22-30(8,38)25(35)20(6)32(11)15-16(2)14-29(7,37)26(18(4)23(33)19(5)27(36)40-22)41-28-24(34)21(31(9)10)13-17(3)39-28/h16-26,28,33-35,37-38H,12-15H2,1-11H3 |
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| InChI Key | PXDYILJJHOVNLO-UHFFFAOYSA-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
- Oxane
- Tertiary alcohol
- 1,2-aminoalcohol
- Amino acid or derivatives
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Tertiary amine
- Tertiary aliphatic amine
- Polyol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Acetal
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Organic oxide
- Organonitrogen compound
- Organopnictogen compound
- Alcohol
- Carbonyl group
- Amine
- Hydrocarbon derivative
- Organic nitrogen compound
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01c3-0001980000-b593be04a7136dea2372 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0000900000-80f98434c6ca8b636d12 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-2100900000-eef7900918824b365bb3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0300590000-5c6239c4cfe220a17730 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01q9-0100930000-fbbdfd1d0e2586039f56 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-1000900000-c9d743aa1937fd78de43 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 14038093 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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