Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:11:57 UTC |
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Update date | 2015-07-21 06:57:08 UTC |
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Primary ID | FDB022313 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | trans-4-Hydroxycyclohexylacetic acid |
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Description | trans-4-Hydroxycyclohexylacetic acid, also known as 4-hydroxycyclohexyl acetate, belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. trans-4-Hydroxycyclohexylacetic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make trans-4-hydroxycyclohexylacetic acid a potential biomarker for the consumption of these foods. trans-4-Hydroxycyclohexylacetic acid, with regard to humans, has been linked to the inborn metabolic disorder hawkinsinuria. Based on a literature review a small amount of articles have been published on trans-4-Hydroxycyclohexylacetic acid. |
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CAS Number | 68592-23-4 |
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Structure | |
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Synonyms | Synonym | Source |
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trans-4-Hydroxycyclohexylacetate | Generator | 4-Hydroxy-cyclohexyl acetic acid ester | HMDB | 4-Hydroxycyclohexyl acetate | HMDB | 2-[(1R,4R)-4-Hydroxycyclohexyl]acetate | HMDB | 4-hydroxy-cyclohexyl Acetic acid ester | hmdb | trans-4-Hydroxycyclohexylacetic acid | hmdb |
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Predicted Properties | |
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Chemical Formula | C8H14O3 |
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IUPAC name | 2-[(1r,4r)-4-hydroxycyclohexyl]acetic acid |
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InChI Identifier | InChI=1S/C8H14O3/c9-7-3-1-6(2-4-7)5-8(10)11/h6-7,9H,1-5H2,(H,10,11)/t6-,7- |
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InChI Key | ALTAAUJNHYWOGS-LJGSYFOKSA-N |
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Isomeric SMILES | O[C@H]1CC[C@H](CC(O)=O)CC1 |
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Average Molecular Weight | 158.195 |
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Monoisotopic Molecular Weight | 158.094294314 |
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Classification |
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Description | Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | Cyclohexanols |
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Alternative Parents | |
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Substituents | - Cyclohexanol
- Cyclic alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- 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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Disposition | Biological location: Source: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | trans-4-Hydroxycyclohexylacetic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0005-9400000000-abc03a0f8f17c7d423a2 | Spectrum | Predicted GC-MS | trans-4-Hydroxycyclohexylacetic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00g0-6950000000-e954349d2bba3a1f7bda | Spectrum | Predicted GC-MS | trans-4-Hydroxycyclohexylacetic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | trans-4-Hydroxycyclohexylacetic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | trans-4-Hydroxycyclohexylacetic acid, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | trans-4-Hydroxycyclohexylacetic acid, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | trans-4-Hydroxycyclohexylacetic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | trans-4-Hydroxycyclohexylacetic acid, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | trans-4-Hydroxycyclohexylacetic acid, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052f-2900000000-cdb682550fd7986a0a1c | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01ot-9800000000-a24c028ad8e3ba7b5049 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00o4-9000000000-3cefeadb5ca0dbfbb8e7 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1900000000-228641a4fa5e65521acf | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0bt9-3900000000-2731aa44b1316101793f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4m-9300000000-382927881c2cd816ee47 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0005-7900000000-8822dbd01cb75d38d099 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000w-9300000000-94fda51f4a569a75c11e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05po-9000000000-a9825eb303905399d98c | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-74b6873659b7a591064c | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-3900000000-aec6e520c4013fbac56c | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-e2229c7ab1d4ae401bf2 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 17216021 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB00909 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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