Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-12 03:35:56 UTC |
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Update Date | 2022-03-07 02:57:08 UTC |
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HMDB ID | HMDB0041679 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid |
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Description | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Based on a literature review a small amount of articles have been published on 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid. |
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Structure | OC(CCC(O)=O)CC1=CC=C(O)C(O)=C1 InChI=1S/C11H14O5/c12-8(2-4-11(15)16)5-7-1-3-9(13)10(14)6-7/h1,3,6,8,12-14H,2,4-5H2,(H,15,16) |
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Synonyms | Value | Source |
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4-Hydroxy-(3',4'-dihydroxyphenyl)-valerate | Generator | 4-Hydroxy-5-(3,4-dihydroxyphenyl)valerate | HMDB | 4-hydroxy-5-(3',4'-dihydroxyphenyl)valeric acid | HMDB | 4-hydroxy-5-(3,4-dihydroxyphenyl)valeric acid | HMDB |
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Chemical Formula | C11H14O5 |
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Average Molecular Weight | 226.2259 |
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Monoisotopic Molecular Weight | 226.084123558 |
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IUPAC Name | 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid |
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Traditional Name | 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(CCC(O)=O)CC1=CC(O)=C(O)C=C1 |
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InChI Identifier | InChI=1S/C11H14O5/c12-8(2-4-11(15)16)5-7-1-3-9(13)10(14)6-7/h1,3,6,8,12-14H,2,4-5H2,(H,15,16) |
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InChI Key | JDBYFCLHVYVXCX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Hydroxy acids and derivatives |
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Sub Class | Medium-chain hydroxy acids and derivatives |
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Direct Parent | Medium-chain hydroxy acids and derivatives |
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Alternative Parents | |
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Substituents | - Medium-chain hydroxy acid
- Catechol
- Medium-chain fatty acid
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Hydroxy fatty acid
- Phenol
- Monocyclic benzene moiety
- Fatty acyl
- Fatty acid
- Benzenoid
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic 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 | |
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Role | |
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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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4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,1TMS,isomer #1 | C[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(O)=C1 | 2296.3 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,1TMS,isomer #2 | C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(O)=C1 | 2296.6 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,1TMS,isomer #3 | C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1O | 2262.7 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,1TMS,isomer #4 | C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1O | 2291.7 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(O)=C1)O[Si](C)(C)C | 2260.6 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C1O | 2285.7 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TMS,isomer #3 | C[Si](C)(C)OC1=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C1O | 2265.9 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TMS,isomer #4 | C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C)C(O)=C1 | 2248.9 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TMS,isomer #5 | C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(O[Si](C)(C)C)=C1 | 2231.0 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TMS,isomer #6 | C[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1O[Si](C)(C)C | 2293.1 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C | 2252.3 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,3TMS,isomer #2 | C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C | 2218.1 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,3TMS,isomer #3 | C[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C1O[Si](C)(C)C | 2261.7 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,3TMS,isomer #4 | C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1 | 2254.5 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,4TMS,isomer #1 | C[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C | 2289.0 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(O)C(O)=C1 | 2572.7 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(O)=C1 | 2546.1 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1O | 2518.6 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,1TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1O | 2542.6 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(O)=C1)O[Si](C)(C)C(C)(C)C | 2757.1 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C=C1O | 2809.0 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C1O | 2774.4 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1 | 2760.2 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TBDMS,isomer #5 | CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1 | 2721.2 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,2TBDMS,isomer #6 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC(O)CCC(=O)O)C=C1O[Si](C)(C)C(C)(C)C | 2783.6 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O[Si](C)(C)C(C)(C)C | 2972.0 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C | 2925.9 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C | 3010.6 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,3TBDMS,isomer #4 | CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1 | 2991.3 | Semi standard non polar | 33892256 | 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C | 3165.8 | Semi standard non 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 - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-2900000000-2a9b47c0f90578893a5a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid GC-MS (4 TMS) - 70eV, Positive | splash10-0f92-5213930000-ff23de2d5c63c7322e65 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric 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 - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 10V, Positive-QTOF | splash10-0a4i-0490000000-6366ccf2480c8423c96e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 20V, Positive-QTOF | splash10-0a59-3920000000-323cd243148de02d9acc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 40V, Positive-QTOF | splash10-0avi-8900000000-241c25580d68fe9032bb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 10V, Negative-QTOF | splash10-004i-0190000000-d46d7e533bfa0f036238 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 20V, Negative-QTOF | splash10-0a6r-2790000000-bb91b207371a7aa0c572 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 40V, Negative-QTOF | splash10-0a4i-9500000000-e3c9213f9a041236242c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 10V, Negative-QTOF | splash10-05di-0970000000-f91ed3ea5c402a99a524 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 20V, Negative-QTOF | splash10-00di-3900000000-7d2ae5e0f88b11df6962 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 40V, Negative-QTOF | splash10-00di-5900000000-352535bac18b8bb616c3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 10V, Positive-QTOF | splash10-0a4i-1890000000-a5f3c1a1b8a837df83ea | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 20V, Positive-QTOF | splash10-05fr-3900000000-2e4d7ad857bce0a46210 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-(3',4'-dihydroxyphenyl)-valeric acid 40V, Positive-QTOF | splash10-0a4i-9700000000-f64d7cce949c7bc6d999 | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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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 | Adult (>18 years old) | Both | Normal | | details | Urine | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details | Urine | Expected but not Quantified | Not Quantified | Not Available | Not Available | Consuming polyphenols described by Phenol-Explorer entry 981 | | details |
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Abnormal Concentrations |
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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 | 981 |
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FooDB ID | FDB029840 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 35015217 |
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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 | 52920332 |
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PDB ID | Not Available |
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ChEBI ID | 137478 |
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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 | - Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]
- 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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