Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:26:08 UTC |
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Updated at | 2021-06-30 00:18:14 UTC |
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NP-MRD ID | NP0042881 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | comp X |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | CompX belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid. comp X is found in Fridericia heliota. It was first documented in 2014 (Petushkov, V. N., et al.). Based on a literature review a significant number of articles have been published on CompX. |
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Structure | [H]OC(=O)C(\OC([H])([H])[H])=C(/[H])C1=C([H])C(C(=O)O[H])=C(O[H])C([H])=C1[H] InChI=1S/C11H10O6/c1-17-9(11(15)16)5-6-2-3-8(12)7(4-6)10(13)14/h2-5,12H,1H3,(H,13,14)(H,15,16)/b9-5- |
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Synonyms | Not Available |
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Chemical Formula | C11H10O6 |
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Average Mass | 238.1950 Da |
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Monoisotopic Mass | 238.04774 Da |
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IUPAC Name | 5-[(1Z)-2-carboxy-2-methoxyeth-1-en-1-yl]-2-hydroxybenzoic acid |
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Traditional Name | 5-[(1Z)-2-carboxy-2-methoxyeth-1-en-1-yl]-2-hydroxybenzoic acid |
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CAS Registry Number | Not Available |
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SMILES | [H]OC(=O)C(\OC([H])([H])[H])=C(/[H])C1=C([H])C(C(=O)O[H])=C(O[H])C([H])=C1[H] |
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InChI Identifier | InChI=1S/C11H10O6/c1-17-9(11(15)16)5-6-2-3-8(12)7(4-6)10(13)14/h2-5,12H,1H3,(H,13,14)(H,15,16)/b9-5- |
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InChI Key | QIIWCLUZQJDDON-UITAMQMPSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O pH = 4.2, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O pH = 4.2, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O pH = 4.2, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O pH = 4.2, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O pH = 4.2, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O pH = 4.2, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O pH = 4.2, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O pH = 4.2, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O pH = 4.2, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O pH = 4.2, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O pH = 4.2, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O pH = 4.2, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O pH = 4.2, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O pH = 4.2, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O pH = 4.2, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O pH = 4.2, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O pH = 4.2, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O pH = 4.2, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O pH = 4.2, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O pH = 4.2, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Fridericia heliota | JEOL database | - Petushkov, V. N., et al. J. Tetrahedron Lett. 55, 460 (2014)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Phenylpyruvic acid derivatives |
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Direct Parent | Phenylpyruvic acid derivatives |
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Alternative Parents | |
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Substituents | - Cinnamic acid
- Cinnamic acid or derivatives
- Coumaric acid
- Coumaric acid or derivatives
- Hydroxycinnamic acid
- Hydroxycinnamic acid or derivatives
- Enol-phenylpyruvate
- Hydroxybenzoic acid
- Salicylic acid
- Salicylic acid or derivatives
- Benzoic acid or derivatives
- Benzoic acid
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Vinylogous acid
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Organooxygen 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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