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 07:44:14 UTC |
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Update Date | 2021-09-26 23:02:14 UTC |
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HMDB ID | HMDB0250642 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Cyclocreatine |
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Description | 2-(2-iminoimidazolidin-1-yl)acetic acid belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review very few articles have been published on 2-(2-iminoimidazolidin-1-yl)acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclocreatine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclocreatine 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 | InChI=1S/C5H9N3O2/c6-5-7-1-2-8(5)3-4(9)10/h1-3H2,(H2,6,7)(H,9,10) |
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Synonyms | Value | Source |
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2-(2-Iminoimidazolidin-1-yl)acetate | Generator |
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Chemical Formula | C5H9N3O2 |
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Average Molecular Weight | 143.146 |
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Monoisotopic Molecular Weight | 143.069476542 |
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IUPAC Name | 2-(2-amino-4,5-dihydro-1H-imidazol-1-yl)acetic acid |
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Traditional Name | (2-amino-4,5-dihydroimidazol-1-yl)acetic acid |
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CAS Registry Number | Not Available |
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SMILES | NC1=NCCN1CC(O)=O |
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InChI Identifier | InChI=1S/C5H9N3O2/c6-5-7-1-2-8(5)3-4(9)10/h1-3H2,(H2,6,7)(H,9,10) |
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InChI Key | AMHZIUVRYRVYBA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Alpha amino acids and derivatives |
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Alternative Parents | |
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Substituents | - Alpha-amino acid or derivatives
- Imidazolyl carboxylic acid derivative
- 2-imidazoline
- Guanidine
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Carboximidamide
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organoheterocyclic compound
- Azacycle
- Organonitrogen compound
- Organic nitrogen compound
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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Cyclocreatine,2TMS,isomer #1 | C[Si](C)(C)NC1=NCCN1CC(=O)O[Si](C)(C)C | 1789.3 | Semi standard non polar | 33892256 | Cyclocreatine,2TMS,isomer #1 | C[Si](C)(C)NC1=NCCN1CC(=O)O[Si](C)(C)C | 1621.9 | Standard non polar | 33892256 | Cyclocreatine,2TMS,isomer #1 | C[Si](C)(C)NC1=NCCN1CC(=O)O[Si](C)(C)C | 3091.9 | Standard polar | 33892256 | Cyclocreatine,2TMS,isomer #2 | C[Si](C)(C)N(C1=NCCN1CC(=O)O)[Si](C)(C)C | 1843.3 | Semi standard non polar | 33892256 | Cyclocreatine,2TMS,isomer #2 | C[Si](C)(C)N(C1=NCCN1CC(=O)O)[Si](C)(C)C | 1727.9 | Standard non polar | 33892256 | Cyclocreatine,2TMS,isomer #2 | C[Si](C)(C)N(C1=NCCN1CC(=O)O)[Si](C)(C)C | 2815.3 | Standard polar | 33892256 | Cyclocreatine,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CN1CCN=C1N([Si](C)(C)C)[Si](C)(C)C | 1795.1 | Semi standard non polar | 33892256 | Cyclocreatine,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CN1CCN=C1N([Si](C)(C)C)[Si](C)(C)C | 1720.8 | Standard non polar | 33892256 | Cyclocreatine,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CN1CCN=C1N([Si](C)(C)C)[Si](C)(C)C | 2651.9 | Standard polar | 33892256 | Cyclocreatine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NCCN1CC(=O)O[Si](C)(C)C(C)(C)C | 2168.5 | Semi standard non polar | 33892256 | Cyclocreatine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NCCN1CC(=O)O[Si](C)(C)C(C)(C)C | 2029.3 | Standard non polar | 33892256 | Cyclocreatine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NCCN1CC(=O)O[Si](C)(C)C(C)(C)C | 3190.5 | Standard polar | 33892256 | Cyclocreatine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=NCCN1CC(=O)O)[Si](C)(C)C(C)(C)C | 2193.1 | Semi standard non polar | 33892256 | Cyclocreatine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=NCCN1CC(=O)O)[Si](C)(C)C(C)(C)C | 2160.5 | Standard non polar | 33892256 | Cyclocreatine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=NCCN1CC(=O)O)[Si](C)(C)C(C)(C)C | 2827.3 | Standard polar | 33892256 | Cyclocreatine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CN1CCN=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2340.6 | Semi standard non polar | 33892256 | Cyclocreatine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CN1CCN=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2347.3 | Standard non polar | 33892256 | Cyclocreatine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CN1CCN=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2754.9 | Standard polar | 33892256 |
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Spectra |
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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 - Cyclocreatine GC-MS (Non-derivatized) - 70eV, Positive | splash10-002g-9000000000-322605391f196ff9aba4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyclocreatine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyclocreatine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyclocreatine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyclocreatine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyclocreatine GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | 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 - Cyclocreatine 10V, Positive-QTOF | splash10-0006-1900000000-93bd835430b74d680fd3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclocreatine 20V, Positive-QTOF | splash10-0005-9500000000-c98adf39d4cfbcb8fcb5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclocreatine 40V, Positive-QTOF | splash10-0a4l-9000000000-12fe6a4cb479e5d5ae07 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclocreatine 10V, Negative-QTOF | splash10-0006-4900000000-d87626d593407abeb063 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclocreatine 20V, Negative-QTOF | splash10-0006-9400000000-2b15836c1a525ed1aae1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclocreatine 40V, Negative-QTOF | splash10-0007-9000000000-b66c1c0dff1462e50675 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 2793 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 2896 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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