Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 02:15:12 UTC |
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Update Date | 2021-09-26 22:59:17 UTC |
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HMDB ID | HMDB0248803 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Azilsartan medoxomil |
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Description | azilsartan medoxomil, also known as edarbi, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review a significant number of articles have been published on azilsartan medoxomil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Azilsartan medoxomil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Azilsartan medoxomil is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1 InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36) |
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Synonyms | Value | Source |
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Azilsartan medoxomilo | ChEBI | Azilsartanum medoxomilum | ChEBI | Edarbi | ChEBI | TAK 491 | MeSH | TAK-491 | MeSH |
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Chemical Formula | C30H24N4O8 |
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Average Molecular Weight | 568.5336 |
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Monoisotopic Molecular Weight | 568.159413764 |
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IUPAC Name | (5-methyl-2-oxo-2H-1,3-dioxol-4-yl)methyl 2-ethoxy-1-({4-[2-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylate |
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Traditional Name | azilsartan medoxomil |
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CAS Registry Number | Not Available |
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SMILES | CCOC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NOC(=O)N1)C(=CC=C2)C(=O)OCC1=C(C)OC(=O)O1 |
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InChI Identifier | InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36) |
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InChI Key | QJFSABGVXDWMIW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. |
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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 | Biphenyls and derivatives |
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Direct Parent | Biphenyls and derivatives |
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Alternative Parents | |
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Substituents | - Biphenyl
- Phenyl-1,2,4-oxadiazole
- Benzimidazole
- Alkyl aryl ether
- Carbonic acid diester
- N-substituted imidazole
- 1,2,4-oxadiazole
- Azole
- Heteroaromatic compound
- Imidazole
- Vinylogous amide
- Oxadiazole
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid derivative
- Azacycle
- Ether
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Azilsartan medoxomil,1TMS,isomer #1 | CCOC1=NC2=CC=CC(C(=O)OCC3=C(C)OC(=O)O3)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NOC(=O)N2[Si](C)(C)C)C=C1 | 4825.3 | Semi standard non polar | 33892256 | Azilsartan medoxomil,1TMS,isomer #1 | CCOC1=NC2=CC=CC(C(=O)OCC3=C(C)OC(=O)O3)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NOC(=O)N2[Si](C)(C)C)C=C1 | 4646.6 | Standard non polar | 33892256 | Azilsartan medoxomil,1TMS,isomer #1 | CCOC1=NC2=CC=CC(C(=O)OCC3=C(C)OC(=O)O3)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NOC(=O)N2[Si](C)(C)C)C=C1 | 6521.5 | Standard polar | 33892256 | Azilsartan medoxomil,1TBDMS,isomer #1 | CCOC1=NC2=CC=CC(C(=O)OCC3=C(C)OC(=O)O3)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NOC(=O)N2[Si](C)(C)C(C)(C)C)C=C1 | 4979.5 | Semi standard non polar | 33892256 | Azilsartan medoxomil,1TBDMS,isomer #1 | CCOC1=NC2=CC=CC(C(=O)OCC3=C(C)OC(=O)O3)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NOC(=O)N2[Si](C)(C)C(C)(C)C)C=C1 | 4786.7 | Standard non polar | 33892256 | Azilsartan medoxomil,1TBDMS,isomer #1 | CCOC1=NC2=CC=CC(C(=O)OCC3=C(C)OC(=O)O3)=C2N1CC1=CC=C(C2=CC=CC=C2C2=NOC(=O)N2[Si](C)(C)C(C)(C)C)C=C1 | 6421.8 | Standard polar | 33892256 |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azilsartan medoxomil 10V, Positive-QTOF | splash10-0wmi-0200290000-dd7d3ecb1bbc0e066616 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azilsartan medoxomil 20V, Positive-QTOF | splash10-03di-1901660000-a06fd917af594a222ba1 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azilsartan medoxomil 40V, Positive-QTOF | splash10-03xr-0519600000-ba42cf49a4852e899e17 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azilsartan medoxomil 10V, Negative-QTOF | splash10-0829-1000890000-ba2719f1cbbe2ad45256 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azilsartan medoxomil 20V, Negative-QTOF | splash10-08fr-0200910000-3a396b812de267381c63 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azilsartan medoxomil 40V, Negative-QTOF | splash10-0006-3209300000-a3ca8c482db2df432f5e | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azilsartan medoxomil 10V, Positive-QTOF | splash10-014r-0000390000-0aaa59a3dbdc1bcbafe3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azilsartan medoxomil 20V, Positive-QTOF | splash10-000i-0021960000-f2ab467be2700ff9e086 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azilsartan medoxomil 40V, Positive-QTOF | splash10-0uxr-2494010000-474417c85a307440ab2f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azilsartan medoxomil 10V, Negative-QTOF | splash10-02t9-2202790000-6fb88e3c2d7aa2532cdf | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azilsartan medoxomil 20V, Negative-QTOF | splash10-0odi-2001970000-cb35e28d6191185d1cbc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Azilsartan medoxomil 40V, Negative-QTOF | splash10-0f6x-5022910000-fdb6bb186fe75548c2f9 | 2021-10-12 | Wishart Lab | View Spectrum |
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