Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:23:20 UTC |
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Update Date | 2021-09-26 22:51:49 UTC |
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HMDB ID | HMDB0244212 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,4-Dihydroxy-2-naphthoic acid |
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Description | 1,4-dihydroxy-2-naphthoate belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. 1,4-dihydroxy-2-naphthoate has been detected, but not quantified in, several different foods, such as oregon yampahs (Perideridia oregana), chinese mustards (Brassica juncea), pigeon peas (Cajanus cajan), malus (crab apple), and common grapes (Vitis vinifera). This could make 1,4-dihydroxy-2-naphthoate a potential biomarker for the consumption of these foods. 1,4-dihydroxy-2-naphthoate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 1,4-dihydroxy-2-naphthoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,4-dihydroxy-2-naphthoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,4-Dihydroxy-2-naphthoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | OC(=O)C1=C(O)C2=CC=CC=C2C(O)=C1 InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15) |
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Synonyms | Value | Source |
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1,4-Dihydroxy-2-naphthalenecarboxylic acid | ChEBI | 1,4-Dihydroxy-2-naphthoic acid | Kegg | 1,4-Dihydroxy-2-naphthalenecarboxylate | Generator |
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Chemical Formula | C11H8O4 |
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Average Molecular Weight | 204.1788 |
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Monoisotopic Molecular Weight | 204.042258744 |
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IUPAC Name | 1,4-dihydroxynaphthalene-2-carboxylic acid |
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Traditional Name | 1,4-dihydroxy-2-naphthoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1=C(O)C2=CC=CC=C2C(O)=C1 |
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InChI Identifier | InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15) |
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InChI Key | VOJUXHHACRXLTD-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthalenecarboxylic acids. Naphthalenecarboxylic acids are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Naphthalenecarboxylic acids and derivatives |
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Direct Parent | Naphthalenecarboxylic acids |
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Alternative Parents | |
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Substituents | - 2-naphthalenecarboxylic acid
- Dihydroxybenzoic acid
- 1-naphthol
- Hydroxybenzoic acid
- Salicylic acid or derivatives
- Hydroquinone
- 1-hydroxy-2-unsubstituted benzenoid
- Vinylogous acid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | |
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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 SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid GC-MS (3 TMS) | splash10-0a4i-1952700000-a3e1ce5df56a8c41e7bd | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0r2i-0920000000-20668dec0fd904854c92 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid GC-MS (TBDMS_3_1) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 1,4-Dihydroxy-2-naphthoic acid 10V, Positive-QTOF | splash10-0a4r-0960000000-c2d64c8243697521b555 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid 20V, Positive-QTOF | splash10-052r-0910000000-dd691d046efdbc925419 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid 40V, Positive-QTOF | splash10-052r-3900000000-d6a9af2ea81b4494d7a5 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid 10V, Negative-QTOF | splash10-0zfr-0790000000-bdf90b9f7469686f7737 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid 20V, Negative-QTOF | splash10-0a4i-0910000000-b01b1e095bf2449af729 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid 40V, Negative-QTOF | splash10-0a4i-1900000000-9b8cafb70403c8e7e0fa | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid 10V, Positive-QTOF | splash10-052r-0980000000-c20619c8e3965f811164 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid 20V, Positive-QTOF | splash10-0a4r-0920000000-8998ada10aac2346cfc3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid 40V, Positive-QTOF | splash10-0a6r-4900000000-8d13d5985d1fec6fb0d2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid 10V, Negative-QTOF | splash10-0zfr-0690000000-1c754870f8b761ed3a86 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid 20V, Negative-QTOF | splash10-0a4i-0920000000-45e817f8c80ed727c8d9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Dihydroxy-2-naphthoic acid 40V, Negative-QTOF | splash10-056r-3900000000-e8679e0a64a22d8a36e0 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-17 | Wishart Lab | View Spectrum |
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