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Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2017-08-01 02:15:44 UTC |
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Update Date | 2022-03-07 03:18:00 UTC |
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HMDB ID | HMDB0094671 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Heptyl cyclohexane carboxylic acid |
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Description | Heptyl cyclohexane carboxylic acid is classified as a member of the fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Heptyl cyclohexane carboxylic acid is considered to be a practically insoluble (in water) and an extremely weak basic compound. Heptyl cyclohexane carboxylic acid can be found in feces. |
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Structure | InChI=1S/C14H26O2/c1-2-3-4-5-9-12-14(15)16-13-10-7-6-8-11-13/h13H,2-12H2,1H3 |
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Synonyms | Value | Source |
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Cyclohexyl octanoic acid | Generator | Heptyl cyclohexane carboxylate | Generator |
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Chemical Formula | C14H26O2 |
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Average Molecular Weight | 226.36 |
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Monoisotopic Molecular Weight | 226.193280077 |
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IUPAC Name | cyclohexyl octanoate |
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Traditional Name | cyclohexyl octanoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCC(=O)OC1CCCCC1 |
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InChI Identifier | InChI=1S/C14H26O2/c1-2-3-4-5-9-12-14(15)16-13-10-7-6-8-11-13/h13H,2-12H2,1H3 |
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InChI Key | TXWXLLMVRVKQSO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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 | |
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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 - Heptyl cyclohexane carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-9300000000-3b7ba049e3c8048516cc | 2017-09-14 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Heptyl cyclohexane carboxylic acid 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 - Heptyl cyclohexane carboxylic acid 10V, Negative-QTOF | splash10-004i-4190000000-ba69c8571c5258f73252 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 20V, Negative-QTOF | splash10-002b-9320000000-33131ce2df1836d2f355 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 40V, Negative-QTOF | splash10-0002-9000000000-e1adfd8577837adbd164 | 2017-09-14 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 10V, Positive-QTOF | splash10-004i-3590000000-1898c710dd794d0397ca | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 20V, Positive-QTOF | splash10-0fai-9600000000-63594e585db8fbca4ff0 | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 40V, Positive-QTOF | splash10-0536-9000000000-abaad24f725bfb214fcb | 2017-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 10V, Positive-QTOF | splash10-0059-9210000000-6c6edf421bd58954e50e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 20V, Positive-QTOF | splash10-053r-9000000000-f660ef682d09e66abb69 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 40V, Positive-QTOF | splash10-001i-9000000000-aab6e0e85775b9139bda | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 10V, Negative-QTOF | splash10-004i-0090000000-68f87a28ce63c0fa4cff | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 20V, Negative-QTOF | splash10-004j-8790000000-b226b34697fdac617479 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Heptyl cyclohexane carboxylic acid 40V, Negative-QTOF | splash10-0002-9000000000-1ff2b3e218a39e5a581d | 2021-09-25 | 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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Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details |
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Abnormal Concentrations |
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Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Immunoglobulin A nephropathy (IgAN) non progressor | | details | Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Immunoglobulin A nephropathy (IgAN) progressor | | details |
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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 | Not Available |
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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 | 229794 |
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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 | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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