Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-06-12 17:33:52 UTC |
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Update Date | 2019-07-23 07:14:35 UTC |
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HMDB ID | HMDB0060553 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | E-3174 |
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Description | EXP3174 is a metabolite of losartan (previous name DuP753), which is a non-peptide angiotensin II receptor antagonist. EXP3174, a metabolite of losartan (MK 954, DuP 753) is more potent than losartan in blocking the angiotensin II-induced responses in vascular smooth muscle cells. (PMID: 8385175 ) |
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Structure | CCCCC1=NC(Cl)=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(O)=O InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) |
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Synonyms | Value | Source |
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EXP 3174 | ChEBI | 2-N-Butyl-4-chloro-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methylll)imidazole-5-carboxylic acid | HMDB | Losartan carboxylate | Generator |
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Chemical Formula | C22H21ClN6O2 |
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Average Molecular Weight | 436.894 |
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Monoisotopic Molecular Weight | 436.141451653 |
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IUPAC Name | 2-butyl-4-chloro-1-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1H-imidazole-5-carboxylic acid |
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Traditional Name | 2-butyl-5-chloro-3-({4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)imidazole-4-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCC1=NC(Cl)=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(O)=O |
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InChI Identifier | InChI=1S/C22H21ClN6O2/c1-2-3-8-18-24-20(23)19(22(30)31)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)21-25-27-28-26-21/h4-7,9-12H,2-3,8,13H2,1H3,(H,30,31)(H,25,26,27,28) |
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InChI Key | ZEUXAIYYDDCIRX-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
- Phenyltetrazole
- 1,2,4,5-tetrasubstituted imidazole
- Imidazole-4-carbonyl group
- Aryl chloride
- Aryl halide
- N-substituted imidazole
- Azole
- Heteroaromatic compound
- Imidazole
- Vinylogous halide
- Tetrazole
- Azacycle
- Carboxylic acid derivative
- Carboxylic acid
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organohalogen compound
- Organochloride
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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E-3174,1TMS,isomer #1 | CCCCC1=NC(Cl)=C(C(=O)O[Si](C)(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1 | 3653.4 | Semi standard non polar | 33892256 | E-3174,1TMS,isomer #2 | CCCCC1=NC(Cl)=C(C(=O)O)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1 | 3877.9 | Semi standard non polar | 33892256 | E-3174,2TMS,isomer #1 | CCCCC1=NC(Cl)=C(C(=O)O[Si](C)(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1 | 3805.5 | Semi standard non polar | 33892256 | E-3174,2TMS,isomer #1 | CCCCC1=NC(Cl)=C(C(=O)O[Si](C)(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1 | 3606.6 | Standard non polar | 33892256 | E-3174,2TMS,isomer #1 | CCCCC1=NC(Cl)=C(C(=O)O[Si](C)(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1 | 4723.6 | Standard polar | 33892256 | E-3174,1TBDMS,isomer #1 | CCCCC1=NC(Cl)=C(C(=O)O[Si](C)(C)C(C)(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=N[NH]N=N2)C=C1 | 3832.8 | Semi standard non polar | 33892256 | E-3174,1TBDMS,isomer #2 | CCCCC1=NC(Cl)=C(C(=O)O)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1 | 4004.5 | Semi standard non polar | 33892256 | E-3174,2TBDMS,isomer #1 | CCCCC1=NC(Cl)=C(C(=O)O[Si](C)(C)C(C)(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1 | 4087.0 | Semi standard non polar | 33892256 | E-3174,2TBDMS,isomer #1 | CCCCC1=NC(Cl)=C(C(=O)O[Si](C)(C)C(C)(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1 | 4081.1 | Standard non polar | 33892256 | E-3174,2TBDMS,isomer #1 | CCCCC1=NC(Cl)=C(C(=O)O[Si](C)(C)C(C)(C)C)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1 | 4721.0 | Standard polar | 33892256 |
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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 - E-3174 GC-MS (Non-derivatized) - 70eV, Positive | splash10-003l-5095300000-ab35834f419c0449df2f | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - E-3174 GC-MS (1 TMS) - 70eV, Positive | splash10-00to-5040900000-ab9dcb3c344032613896 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - E-3174 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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 - E-3174 10V, Positive-QTOF | splash10-000i-0021900000-eded1c255a2990c3cdf4 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - E-3174 20V, Positive-QTOF | splash10-0f79-0190100000-f6d88ca498bc37a36904 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - E-3174 40V, Positive-QTOF | splash10-03di-9030000000-f9ece17faa7055fb70dd | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - E-3174 10V, Negative-QTOF | splash10-000l-0127900000-18a514879712227384cf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - E-3174 20V, Negative-QTOF | splash10-0a4l-0519100000-8e5e92d7fbc4dd0de355 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - E-3174 40V, Negative-QTOF | splash10-004i-5900000000-5962beb0cd04e3df74f3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - E-3174 10V, Positive-QTOF | splash10-000i-0000900000-f0c9dc63bd43cb71e259 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - E-3174 20V, Positive-QTOF | splash10-000i-0093200000-a0d387ab2d225b27a5f4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - E-3174 40V, Positive-QTOF | splash10-000i-0290000000-ae9582a36b46c5f80f1b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - E-3174 10V, Negative-QTOF | splash10-000i-0000900000-d7e3687c8abf17f746f3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - E-3174 20V, Negative-QTOF | splash10-0pb9-1932200000-30c8b13bbdb5b5b73c67 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - E-3174 40V, Negative-QTOF | splash10-0673-2921000000-088487ba07d22c1808bf | 2021-10-12 | Wishart Lab | View Spectrum |
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