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 17:29:10 UTC |
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Update Date | 2021-09-26 23:12:51 UTC |
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HMDB ID | HMDB0256868 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Proterguride |
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Description | Proterguride belongs to the class of organic compounds known as indoloquinolines. These are polycyclic aromatic compounds containing an indole fused to a quinoline. Based on a literature review very few articles have been published on Proterguride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Proterguride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Proterguride 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 | CCCN1CC(CC2C1CC1=CNC3=CC=CC2=C13)NC(=O)N(CC)CC InChI=1S/C22H32N4O/c1-4-10-26-14-16(24-22(27)25(5-2)6-3)12-18-17-8-7-9-19-21(17)15(13-23-19)11-20(18)26/h7-9,13,16,18,20,23H,4-6,10-12,14H2,1-3H3,(H,24,27) |
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Synonyms | Value | Source |
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N,N-Diethyl-n'-{6-propyl-6,11-diazatetracyclo[7.6.1.0,.0,]hexadeca-1(16),9,12,14-tetraen-4-yl}carbamimidate | HMDB |
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Chemical Formula | C22H32N4O |
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Average Molecular Weight | 368.525 |
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Monoisotopic Molecular Weight | 368.257611666 |
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IUPAC Name | 3,3-diethyl-1-{6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl}urea |
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Traditional Name | 3,3-diethyl-1-{6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl}urea |
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CAS Registry Number | Not Available |
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SMILES | CCCN1CC(CC2C1CC1=CNC3=CC=CC2=C13)NC(=O)N(CC)CC |
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InChI Identifier | InChI=1S/C22H32N4O/c1-4-10-26-14-16(24-22(27)25(5-2)6-3)12-18-17-8-7-9-19-21(17)15(13-23-19)11-20(18)26/h7-9,13,16,18,20,23H,4-6,10-12,14H2,1-3H3,(H,24,27) |
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InChI Key | FCRJELOYDVBTGW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indoloquinolines. These are polycyclic aromatic compounds containing an indole fused to a quinoline. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Indoloquinolines |
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Direct Parent | Indoloquinolines |
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Alternative Parents | |
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Substituents | - Ergoline skeleton
- Indoloquinoline
- Benzoquinoline
- Pyrroloquinoline
- 3-alkylindole
- Indole
- Indole or derivatives
- Isoindole or derivatives
- Alkaloid or derivatives
- Aralkylamine
- Benzenoid
- Piperidine
- Heteroaromatic compound
- Pyrrole
- Isourea
- Tertiary aliphatic amine
- Tertiary amine
- Carboximidic acid derivative
- Carboximidamide
- Propargyl-type 1,3-dipolar organic compound
- Azacycle
- Organic 1,3-dipolar compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Amine
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | | Show more...
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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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Proterguride,1TMS,isomer #1 | CCCN1CC(NC(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21 | 3165.7 | Semi standard non polar | 33892256 | Proterguride,1TMS,isomer #1 | CCCN1CC(NC(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21 | 3275.8 | Standard non polar | 33892256 | Proterguride,1TMS,isomer #1 | CCCN1CC(NC(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21 | 4215.9 | Standard polar | 33892256 | Proterguride,1TMS,isomer #2 | CCCN1CC(N(C(=O)N(CC)CC)[Si](C)(C)C)CC2C3=CC=CC4=C3C(=C[NH]4)CC21 | 3089.9 | Semi standard non polar | 33892256 | Proterguride,1TMS,isomer #2 | CCCN1CC(N(C(=O)N(CC)CC)[Si](C)(C)C)CC2C3=CC=CC4=C3C(=C[NH]4)CC21 | 3387.0 | Standard non polar | 33892256 | Proterguride,1TMS,isomer #2 | CCCN1CC(N(C(=O)N(CC)CC)[Si](C)(C)C)CC2C3=CC=CC4=C3C(=C[NH]4)CC21 | 4136.5 | Standard polar | 33892256 | Proterguride,2TMS,isomer #1 | CCCN1CC(N(C(=O)N(CC)CC)[Si](C)(C)C)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21 | 3119.7 | Semi standard non polar | 33892256 | Proterguride,2TMS,isomer #1 | CCCN1CC(N(C(=O)N(CC)CC)[Si](C)(C)C)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21 | 3354.9 | Standard non polar | 33892256 | Proterguride,2TMS,isomer #1 | CCCN1CC(N(C(=O)N(CC)CC)[Si](C)(C)C)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C)CC21 | 3868.1 | Standard polar | 33892256 | Proterguride,1TBDMS,isomer #1 | CCCN1CC(NC(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC21 | 3364.5 | Semi standard non polar | 33892256 | Proterguride,1TBDMS,isomer #1 | CCCN1CC(NC(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC21 | 3501.5 | Standard non polar | 33892256 | Proterguride,1TBDMS,isomer #1 | CCCN1CC(NC(=O)N(CC)CC)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC21 | 4269.2 | Standard polar | 33892256 | Proterguride,1TBDMS,isomer #2 | CCCN1CC(N(C(=O)N(CC)CC)[Si](C)(C)C(C)(C)C)CC2C3=CC=CC4=C3C(=C[NH]4)CC21 | 3315.3 | Semi standard non polar | 33892256 | Proterguride,1TBDMS,isomer #2 | CCCN1CC(N(C(=O)N(CC)CC)[Si](C)(C)C(C)(C)C)CC2C3=CC=CC4=C3C(=C[NH]4)CC21 | 3673.6 | Standard non polar | 33892256 | Proterguride,1TBDMS,isomer #2 | CCCN1CC(N(C(=O)N(CC)CC)[Si](C)(C)C(C)(C)C)CC2C3=CC=CC4=C3C(=C[NH]4)CC21 | 4176.4 | Standard polar | 33892256 | Proterguride,2TBDMS,isomer #1 | CCCN1CC(N(C(=O)N(CC)CC)[Si](C)(C)C(C)(C)C)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC21 | 3498.0 | Semi standard non polar | 33892256 | Proterguride,2TBDMS,isomer #1 | CCCN1CC(N(C(=O)N(CC)CC)[Si](C)(C)C(C)(C)C)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC21 | 3826.2 | Standard non polar | 33892256 | Proterguride,2TBDMS,isomer #1 | CCCN1CC(N(C(=O)N(CC)CC)[Si](C)(C)C(C)(C)C)CC2C3=CC=CC4=C3C(=CN4[Si](C)(C)C(C)(C)C)CC21 | 3947.0 | Standard polar | 33892256 |
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