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 07:43:53 UTC |
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Update Date | 2021-09-26 23:02:13 UTC |
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HMDB ID | HMDB0250636 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Cycloate |
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Description | Cycloate, also known as cycloic acid or ro-neet, belongs to the class of organic compounds known as thiocarbamic acid derivatives. These are organic compounds containing a functional group with the general structure OC(=S)NR2 or SC(=O)NR2. Based on a literature review a significant number of articles have been published on Cycloate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cycloate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cycloate 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/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3 |
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Synonyms | Value | Source |
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Cycloic acid | Generator | Ro-neet | MeSH | Roneet | MeSH | S-Ethyl-N-cyclohexylthiocarbamate | MeSH | Cycleate | MeSH | Ethsane | MeSH | Etsan | MeSH |
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Chemical Formula | C11H21NOS |
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Average Molecular Weight | 215.356 |
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Monoisotopic Molecular Weight | 215.134384989 |
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IUPAC Name | N-cyclohexyl-N-ethyl(ethylsulfanyl)formamide |
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Traditional Name | cycloate |
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CAS Registry Number | Not Available |
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SMILES | CCSC(=O)N(CC)C1CCCCC1 |
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InChI Identifier | InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3 |
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InChI Key | DFCAFRGABIXSDS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thiocarbamic acid derivatives. These are organic compounds containing a functional group with the general structure OC(=S)NR2 or SC(=O)NR2. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Thiocarbonyl compounds |
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Sub Class | Thiocarbamic acid derivatives |
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Direct Parent | Thiocarbamic acid derivatives |
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Alternative Parents | |
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Substituents | - Thiocarbamic acid derivative
- Carbonic acid derivative
- Sulfenyl compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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 IndicesUnderivatized |
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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 - Cycloate GC-MS (Non-derivatized) - 70eV, Positive | splash10-003r-9600000000-8e2fb40b722933a7889f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cycloate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0kcr-9200000000-0c5f2692d5afc5826868 | 2014-09-20 | Not Available | 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 - Cycloate 10V, Positive-QTOF | splash10-014i-5490000000-aef849d1f9655a9a97e1 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cycloate 20V, Positive-QTOF | splash10-0w4i-7920000000-8363e613eff2215f23c2 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cycloate 40V, Positive-QTOF | splash10-001l-9100000000-51941b4a270e331dd96f | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cycloate 10V, Negative-QTOF | splash10-03di-4970000000-b36b721a030b6a288c19 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cycloate 20V, Negative-QTOF | splash10-0imi-5910000000-61c35786dd68ccd5e90e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cycloate 40V, Negative-QTOF | splash10-00b9-5900000000-07a29c8bbb3fac41dce0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cycloate 10V, Positive-QTOF | splash10-00lr-9440000000-3bcba50c495a72549bdb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cycloate 20V, Positive-QTOF | splash10-001i-9200000000-fec3d450c05cdf8d838f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cycloate 40V, Positive-QTOF | splash10-001i-9100000000-ea3fde4fe9b617c53ab3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cycloate 10V, Negative-QTOF | splash10-03di-7190000000-bf88e1da2506eb7a0469 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cycloate 20V, Negative-QTOF | splash10-0a4i-9000000000-749fb73a3614fe71646e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cycloate 40V, Negative-QTOF | splash10-01ox-9000000000-6a7d6aa09f04a77e5e7e | 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 | 13698 |
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KEGG Compound ID | C18780 |
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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 | 14337 |
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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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