Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 22:40:48 UTC |
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Update Date | 2021-09-23 22:40:48 UTC |
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HMDB ID | HMDB0303022 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Hydroxybenzoyl glucose |
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Description | 4-hydroxybenzoyl glucose, also known as 1-O-P-hydroxybenzoyl-β-D-glucose, is a member of the class of compounds known as hexoses. Hexoses are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. 4-hydroxybenzoyl glucose is soluble (in water) and a very weakly acidic compound (based on its pKa). 4-hydroxybenzoyl glucose can be found in common thyme, which makes 4-hydroxybenzoyl glucose a potential biomarker for the consumption of this food product. |
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Structure | [H][C@]1(CO)O[C@@]([H])(OC(=O)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1 |
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Synonyms | Value | Source |
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1-(4-Hydroxybenzoyl)glucose | ChEBI | 1-O-4-Hydroxybenzoyl-beta-D-glucose | ChEBI | 1-O-p-Hydroxybenzoyl-beta-D-glucose | ChEBI | 4-Hydroxybenzoic acid beta-D-glucopyranosyl ester | ChEBI | p-Hydroxybenzoyl beta-D-glucopyranoside | ChEBI | 1-O-4-Hydroxybenzoyl-b-D-glucose | Generator | 1-O-4-Hydroxybenzoyl-β-D-glucose | Generator | 1-O-p-Hydroxybenzoyl-b-D-glucose | Generator | 1-O-p-Hydroxybenzoyl-β-D-glucose | Generator | 4-Hydroxybenzoate b-D-glucopyranosyl ester | Generator | 4-Hydroxybenzoate beta-D-glucopyranosyl ester | Generator | 4-Hydroxybenzoate β-D-glucopyranosyl ester | Generator | 4-Hydroxybenzoic acid b-D-glucopyranosyl ester | Generator | 4-Hydroxybenzoic acid β-D-glucopyranosyl ester | Generator | p-Hydroxybenzoyl b-D-glucopyranoside | Generator | p-Hydroxybenzoyl β-D-glucopyranoside | Generator | 1-O-(4-Hydroxybenzoyl)-b-D-glucopyranose | Generator | 1-O-(4-Hydroxybenzoyl)-β-D-glucopyranose | Generator | 1-O-P-Hydroxybenzoyl-β-D-glucose | MetaCyc | P-Hydroxybenzoyl glucose | MetaCyc | 4-Hydroxybenzoyl glucose | MetaCyc |
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Chemical Formula | C13H16O8 |
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Average Molecular Weight | 300.263 |
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Monoisotopic Molecular Weight | 300.084517475 |
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IUPAC Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-hydroxybenzoate |
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Traditional Name | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4-hydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]1(CO)O[C@@]([H])(OC(=O)C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O |
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InChI Identifier | InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-1-3-7(15)4-2-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1 |
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InChI Key | XWTGDGASXRARSP-HMUNZLOLSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Hexoses |
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Alternative Parents | |
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Substituents | - Hexose monosaccharide
- P-hydroxybenzoic acid alkyl ester
- P-hydroxybenzoic acid ester
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Oxane
- Monocyclic benzene moiety
- Benzenoid
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Monocarboxylic acid or derivatives
- Oxacycle
- Carboxylic acid derivative
- Acetal
- Organoheterocyclic compound
- Primary alcohol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 SectionsPredicted Kovats Retention IndicesNot Available |
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| 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-Hydroxybenzoyl glucose 10V, Positive-QTOF | splash10-0079-0911000000-34ad1761c7e64e6d9c89 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxybenzoyl glucose 20V, Positive-QTOF | splash10-00di-0900000000-9b39e3541da2a6fcab77 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxybenzoyl glucose 40V, Positive-QTOF | splash10-00di-5900000000-bf64a7e336e2d2ac8c9f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxybenzoyl glucose 10V, Negative-QTOF | splash10-00ks-2940000000-d0a5bf04cb95ec438992 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxybenzoyl glucose 20V, Negative-QTOF | splash10-000i-4910000000-b71ab2d953af7146b953 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxybenzoyl glucose 40V, Negative-QTOF | splash10-000f-9600000000-1b9306c1c100e2bc768b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxybenzoyl glucose 10V, Positive-QTOF | splash10-007a-3901000000-de1cda03cd0d1f8d7f2a | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxybenzoyl glucose 20V, Positive-QTOF | splash10-00dm-5910000000-bd19a0d21e258f86ba73 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxybenzoyl glucose 40V, Positive-QTOF | splash10-00dj-9410000000-a35886877b30f5d2e862 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxybenzoyl glucose 10V, Negative-QTOF | splash10-000m-5950000000-e893d27f869839e9a03a | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxybenzoyl glucose 20V, Negative-QTOF | splash10-000g-5930000000-a0fa37c151c6987742a1 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxybenzoyl glucose 40V, Negative-QTOF | splash10-0006-9200000000-e934cac8148102140b3a | 2021-10-21 | Wishart Lab | View Spectrum |
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