| Record Information |
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| Version | 5.0 |
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| Status | Detected but not Quantified |
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| Creation Date | 2019-10-07 19:30:13 UTC |
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| Update Date | 2022-03-07 03:18:16 UTC |
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| HMDB ID | HMDB0240452 |
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| Secondary Accession Numbers | None |
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| Metabolite Identification |
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| Common Name | 3,5-Dihydroxyphenylvaleric acid sulfate |
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| Description | 3,5-Dihydroxyphenylvaleric acid sulfate, also known as 5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoate, belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail. Based on a literature review very few articles have been published on 3,5-Dihydroxyphenylvaleric acid sulfate. |
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| Structure | OC(=O)CCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1 InChI=1S/C11H14O7S/c12-9-5-8(3-1-2-4-11(13)14)6-10(7-9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17) |
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| Synonyms | | Value | Source |
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| 3,5-Dihydroxyphenylvalerate sulfate | Generator | | 3,5-Dihydroxyphenylvalerate sulphate | Generator | | 3,5-Dihydroxyphenylvaleric acid sulfuric acid | Generator | | 3,5-Dihydroxyphenylvaleric acid sulphuric acid | Generator | | 5-[3-Hydroxy-5-(sulfooxy)phenyl]pentanoate | HMDB | | 5-[3-Hydroxy-5-(sulphooxy)phenyl]pentanoate | HMDB | | 5-[3-Hydroxy-5-(sulphooxy)phenyl]pentanoic acid | HMDB |
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| Chemical Formula | C11H14O7S |
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| Average Molecular Weight | 290.29 |
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| Monoisotopic Molecular Weight | 290.046023965 |
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| IUPAC Name | 5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoic acid |
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| Traditional Name | 5-[3-hydroxy-5-(sulfooxy)phenyl]pentanoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | OC(=O)CCCCC1=CC(O)=CC(OS(O)(=O)=O)=C1 |
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| InChI Identifier | InChI=1S/C11H14O7S/c12-9-5-8(3-1-2-4-11(13)14)6-10(7-9)18-19(15,16)17/h5-7,12H,1-4H2,(H,13,14)(H,15,16,17) |
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| InChI Key | GXGQOCNOANVHKV-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as sulfated fatty acids. These are fatty acids containing linked to a sulfate group linked to its tail. |
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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 acids and conjugates |
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| Direct Parent | Sulfated fatty acids |
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| Alternative Parents | |
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| Substituents | - Phenylsulfate
- Sulfated fatty acid
- Arylsulfate
- Phenoxy compound
- Medium-chain fatty acid
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Hydroxy fatty acid
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Sulfuric acid monoester
- Sulfate-ester
- Sulfuric acid ester
- Organic sulfuric acid or derivatives
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carboxylic acid
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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 | 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 Sections| Predictor | Adduct Type | CCS Value (Å2) | Reference |
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| DeepCCS | [M+H]+ | 173.019 | 30932474 | | DeepCCS | [M-H]- | 170.661 | 30932474 | | DeepCCS | [M-2H]- | 203.549 | 30932474 | | DeepCCS | [M+Na]+ | 179.113 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatized| Derivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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| 3,5-Dihydroxyphenylvaleric acid sulfate,1TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(OS(=O)(=O)O)=C1 | 2594.2 | Semi standard non polar | 33892256 | | 3,5-Dihydroxyphenylvaleric acid sulfate,1TMS,isomer #2 | C[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC(OS(=O)(=O)O)=C1 | 2598.6 | Semi standard non polar | 33892256 | | 3,5-Dihydroxyphenylvaleric acid sulfate,1TMS,isomer #3 | C[Si](C)(C)OS(=O)(=O)OC1=CC(O)=CC(CCCCC(=O)O)=C1 | 2612.4 | Semi standard non polar | 33892256 | | 3,5-Dihydroxyphenylvaleric acid sulfate,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCCC1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O)=C1 | 2536.6 | Semi standard non polar | 33892256 | | 3,5-Dihydroxyphenylvaleric acid sulfate,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2560.7 | Semi standard non polar | 33892256 | | 3,5-Dihydroxyphenylvaleric acid sulfate,2TMS,isomer #3 | C[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2580.0 | Semi standard non polar | 33892256 | | 3,5-Dihydroxyphenylvaleric acid sulfate,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCCC1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2520.4 | Semi standard non polar | 33892256 | | 3,5-Dihydroxyphenylvaleric acid sulfate,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCCC1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1 | 2626.5 | Standard non polar | 33892256 | | 3,5-Dihydroxyphenylvaleric acid sulfate,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCCC1=CC(O[Si](C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C)=C1 | 3112.8 | Standard polar | 33892256 | | 3,5-Dihydroxyphenylvaleric acid sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(OS(=O)(=O)O)=C1 | 2868.1 | Semi standard non polar | 33892256 | | 3,5-Dihydroxyphenylvaleric acid sulfate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC(OS(=O)(=O)O)=C1 | 2839.6 | Semi standard non polar | 33892256 | | 3,5-Dihydroxyphenylvaleric acid sulfate,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC(O)=CC(CCCCC(=O)O)=C1 | 2839.6 | Semi standard non polar | 33892256 | | 3,5-Dihydroxyphenylvaleric acid sulfate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O)=C1 | 3064.2 | Semi standard non polar | 33892256 | | 3,5-Dihydroxyphenylvaleric acid sulfate,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 3056.3 | Semi standard non polar | 33892256 | | 3,5-Dihydroxyphenylvaleric acid sulfate,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=CC(CCCCC(=O)O)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 3039.1 | Semi standard non polar | 33892256 | | 3,5-Dihydroxyphenylvaleric acid sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 3229.8 | Semi standard non polar | 33892256 | | 3,5-Dihydroxyphenylvaleric acid sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 3405.2 | Standard non polar | 33892256 | | 3,5-Dihydroxyphenylvaleric acid sulfate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C1 | 3269.9 | Standard polar | 33892256 |
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| GC-MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - 3,5-Dihydroxyphenylvaleric acid sulfate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylvaleric acid sulfate 10V, Positive-QTOF | splash10-00di-0090000000-196136a2dc74be13d63d | 2019-02-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylvaleric acid sulfate 20V, Positive-QTOF | splash10-006x-1690000000-5820d092b937fad2d078 | 2019-02-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylvaleric acid sulfate 40V, Positive-QTOF | splash10-001d-7910000000-fe790d4d1984466e7b15 | 2019-02-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylvaleric acid sulfate 10V, Negative-QTOF | splash10-000i-0090000000-42f97e6062992984e924 | 2019-02-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylvaleric acid sulfate 20V, Negative-QTOF | splash10-0a4i-1490000000-10727317ab04e3128216 | 2019-02-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylvaleric acid sulfate 40V, Negative-QTOF | splash10-0536-9720000000-fda84f2cf2328e5907fd | 2019-02-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylvaleric acid sulfate 10V, Positive-QTOF | splash10-000x-0090000000-8e873abbdb382bac341a | 2021-09-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylvaleric acid sulfate 20V, Positive-QTOF | splash10-0j4u-0920000000-2a32d2f289d2fb851f69 | 2021-09-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylvaleric acid sulfate 40V, Positive-QTOF | splash10-05mk-2900000000-f6ccd89073b82325ec64 | 2021-09-23 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylvaleric acid sulfate 10V, Negative-QTOF | splash10-000i-0090000000-36b28ab33a5115351c93 | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylvaleric acid sulfate 20V, Negative-QTOF | splash10-000j-6090000000-1b29a2f1fc7a25815f47 | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dihydroxyphenylvaleric acid sulfate 40V, Negative-QTOF | splash10-000t-9210000000-f89cc7ae6717a617b400 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR Spectra| Spectrum Type | Description | Deposition Date | Source | View |
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| Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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