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 17:18:38 UTC |
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Update Date | 2021-09-26 23:12:38 UTC |
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HMDB ID | HMDB0256736 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Pratosartan |
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Description | Pratosartan, also known as KD 3-671, 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 Pratosartan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pratosartan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pratosartan 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 | CCCC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(=O)CCCC2 InChI=1S/C25H26N6O/c1-2-7-23-26-21-10-5-6-11-22(32)24(21)31(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-27-29-30-28-25/h3-4,8-9,12-15H,2,5-7,10-11,16H2,1H3,(H,27,28,29,30) |
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Synonyms | Value | Source |
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2-Propyl-3-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)-5,6,7,8-tetrahydrocycloheptaimidazol-4(3H)-one | ChEBI | KD 3-671 | ChEBI |
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Chemical Formula | C25H26N6O |
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Average Molecular Weight | 426.524 |
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Monoisotopic Molecular Weight | 426.216809481 |
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IUPAC Name | 2-propyl-3-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-3H,4H,5H,6H,7H,8H-cyclohepta[d]imidazol-4-one |
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Traditional Name | 2-propyl-3-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-5H,6H,7H,8H-cyclohepta[d]imidazol-4-one |
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CAS Registry Number | Not Available |
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SMILES | CCCC1=NC2=C(N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(=O)CCCC2 |
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InChI Identifier | InChI=1S/C25H26N6O/c1-2-7-23-26-21-10-5-6-11-22(32)24(21)31(23)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-27-29-30-28-25/h3-4,8-9,12-15H,2,5-7,10-11,16H2,1H3,(H,27,28,29,30) |
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InChI Key | KCTFTBCZZUBAKN-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
- Aryl ketone
- Aryl alkyl ketone
- N-substituted imidazole
- Heteroaromatic compound
- Tetrazole
- Imidazole
- Azole
- Ketone
- Azacycle
- Organoheterocyclic compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 196.817 | 30932474 | DeepCCS | [M-H]- | 194.426 | 30932474 | DeepCCS | [M-2H]- | 228.147 | 30932474 | DeepCCS | [M+Na]+ | 203.169 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Pratosartan,1TMS,isomer #1 | CCCC1=NC2=C(C(=O)CCCC2)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1 | 4091.2 | Semi standard non polar | 33892256 | Pratosartan,1TMS,isomer #1 | CCCC1=NC2=C(C(=O)CCCC2)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1 | 3982.9 | Standard non polar | 33892256 | Pratosartan,1TMS,isomer #1 | CCCC1=NC2=C(C(=O)CCCC2)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C)N=N2)C=C1 | 5295.6 | Standard polar | 33892256 | Pratosartan,1TBDMS,isomer #1 | CCCC1=NC2=C(C(=O)CCCC2)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1 | 4199.1 | Semi standard non polar | 33892256 | Pratosartan,1TBDMS,isomer #1 | CCCC1=NC2=C(C(=O)CCCC2)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1 | 4212.3 | Standard non polar | 33892256 | Pratosartan,1TBDMS,isomer #1 | CCCC1=NC2=C(C(=O)CCCC2)N1CC1=CC=C(C2=CC=CC=C2C2=NN([Si](C)(C)C(C)(C)C)N=N2)C=C1 | 5226.8 | Standard polar | 33892256 |
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