Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 19:03:28 UTC |
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Update Date | 2021-09-26 23:14:32 UTC |
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HMDB ID | HMDB0257912 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (1R,2R,3S,5S)-3-Hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid |
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Description | 3-hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid belongs to the class of organic compounds known as beta-hydroxy aldehydes. These are organic compounds containing an aldehyde substituted with a hydroxy group on the second carbon atom. Based on a literature review very few articles have been published on 3-hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r,2r,3s,5s)-3-hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R,2R,3S,5S)-3-Hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic 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 | CN1C2CCC1C(C(O)C2C(O)=O)C(=O)C1=CC(O)=CC=C1 InChI=1S/C16H19NO5/c1-17-10-5-6-11(17)13(16(21)22)15(20)12(10)14(19)8-3-2-4-9(18)7-8/h2-4,7,10-13,15,18,20H,5-6H2,1H3,(H,21,22) |
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Synonyms | Value | Source |
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3-Hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate | Generator | (1R,2R,3S,5S)-3-Hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate | Generator |
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Chemical Formula | C16H19NO5 |
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Average Molecular Weight | 305.33 |
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Monoisotopic Molecular Weight | 305.126322716 |
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IUPAC Name | 3-hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid |
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Traditional Name | 3-hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CN1C2CCC1C(C(O)C2C(O)=O)C(=O)C1=CC(O)=CC=C1 |
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InChI Identifier | InChI=1S/C16H19NO5/c1-17-10-5-6-11(17)13(16(21)22)15(20)12(10)14(19)8-3-2-4-9(18)7-8/h2-4,7,10-13,15,18,20H,5-6H2,1H3,(H,21,22) |
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InChI Key | ZDHHDUIEAKHXML-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as beta-hydroxy aldehydes. These are organic compounds containing an aldehyde substituted with a hydroxy group on the second carbon atom. |
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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 | Carbonyl compounds |
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Direct Parent | Beta-hydroxy aldehydes |
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Alternative Parents | |
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Substituents | - Beta-hydroxy aldehyde
- Tertiary alcohol
- Alpha-hydrogen aldehyde
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 167.085 | 30932474 | DeepCCS | [M-H]- | 164.727 | 30932474 | DeepCCS | [M-2H]- | 197.613 | 30932474 | DeepCCS | [M+Na]+ | 173.179 | 30932474 |
Predicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2R,3S,5S)-3-Hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-4940000000-b4071bd699469fbe2ef8 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2R,3S,5S)-3-Hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2R,3S,5S)-3-Hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2R,3S,5S)-3-Hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2R,3S,5S)-3-Hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2R,3S,5S)-3-Hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2R,3S,5S)-3-Hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2R,3S,5S)-3-Hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2R,3S,5S)-3-Hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2R,3S,5S)-3-Hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2R,3S,5S)-3-Hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2R,3S,5S)-3-Hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2R,3S,5S)-3-Hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2R,3S,5S)-3-Hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2R,3S,5S)-3-Hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (1R,2R,3S,5S)-3-Hydroxy-4-(3-hydroxybenzoyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid GC-MS (TBDMS_3_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
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