Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 06:14:04 UTC |
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Updated at | 2022-04-28 06:14:04 UTC |
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NP-MRD ID | NP0061444 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-3-Hydroxy-5-(p-hydroxyphenyl)pentanoic acid |
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Description | (3S)-3-hydroxy-5-(4-hydroxyphenyl)pentanoic 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. (+)-3-Hydroxy-5-(p-hydroxyphenyl)pentanoic acid is found in Nidula candida. Based on a literature review very few articles have been published on (3S)-3-hydroxy-5-(4-hydroxyphenyl)pentanoic acid. |
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Structure | O[C@@H](CCC1=CC=C(O)C=C1)CC(O)=O InChI=1S/C11H14O4/c12-9-4-1-8(2-5-9)3-6-10(13)7-11(14)15/h1-2,4-5,10,12-13H,3,6-7H2,(H,14,15)/t10-/m0/s1 |
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Synonyms | Value | Source |
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(3S)-3-Hydroxy-5-(4-hydroxyphenyl)pentanoate | Generator |
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Chemical Formula | C11H14O4 |
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Average Mass | 210.2290 Da |
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Monoisotopic Mass | 210.08921 Da |
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IUPAC Name | (3S)-3-hydroxy-5-(4-hydroxyphenyl)pentanoic acid |
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Traditional Name | (3S)-3-hydroxy-5-(4-hydroxyphenyl)pentanoic acid |
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CAS Registry Number | Not Available |
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SMILES | O[C@@H](CCC1=CC=C(O)C=C1)CC(O)=O |
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InChI Identifier | InChI=1S/C11H14O4/c12-9-4-1-8(2-5-9)3-6-10(13)7-11(14)15/h1-2,4-5,10,12-13H,3,6-7H2,(H,14,15)/t10-/m0/s1 |
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InChI Key | KPNKDBVYXMGBHH-JTQLQIEISA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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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
- Medium-chain fatty acid
- 1-hydroxy-2-unsubstituted benzenoid
- Beta-hydroxy acid
- Hydroxy fatty acid
- Phenol
- Monocyclic benzene moiety
- Fatty acyl
- Fatty acid
- Benzenoid
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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