Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2019-07-16 16:54:25 UTC |
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Update Date | 2022-03-07 03:18:16 UTC |
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HMDB ID | HMDB0240372 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-Phenylpropionic acid sulfate |
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Description | sulfo 3-phenylpropanoate belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on sulfo 3-phenylpropanoate. |
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Structure | OS(=O)(=O)OC(=O)CCC1=CC=CC=C1 InChI=1S/C9H10O5S/c10-9(14-15(11,12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12,13) |
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Synonyms | Value | Source |
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SulfO 3-phenylpropanoic acid | Generator | SulphO 3-phenylpropanoate | Generator | SulphO 3-phenylpropanoic acid | Generator | 3-(Phenyl)propanoic acid-O-sulphate | HMDB | 3-(Phenyl)propionic acid-O-sulfate | HMDB | 3-(Phenyl)propionic acid-O-sulphate | HMDB | 3-Phenylpropanoic acid-O-sulphate | HMDB | 3-Phenylpropionic acid-O-sulfate | HMDB | 3-Phenylpropionic acid-O-sulphate | HMDB | Phenylpropanoic acid sulfate | HMDB | Phenylpropionic acid sulfate | HMDB | Phenylpropionic acid sulphate | HMDB | 3-(Phenyl)propanoic acid-O-sulfate | HMDB | 3-Phenylpropanoic acid-O-sulfate | HMDB | Phenylpropanoic acid sulphate | HMDB | 3-Phenylpropionate sulfate | Generator | 3-Phenylpropionate sulphate | Generator | 3-Phenylpropionic acid sulfuric acid | Generator | 3-Phenylpropionic acid sulphuric acid | Generator |
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Chemical Formula | C9H10O5S |
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Average Molecular Weight | 230.23 |
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Monoisotopic Molecular Weight | 230.024894596 |
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IUPAC Name | sulfo 3-phenylpropanoate |
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Traditional Name | sulfo 3-phenylpropanoate |
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CAS Registry Number | 2177304-64-0 |
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SMILES | OS(=O)(=O)OC(=O)CCC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C9H10O5S/c10-9(14-15(11,12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12,13) |
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InChI Key | LRJRUWWLXQZANS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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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 | Not Available |
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Direct Parent | Benzene and substituted derivatives |
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Alternative Parents | |
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Substituents | - Sulfuric acid ester
- Sulfuric acid monoester
- Monocyclic benzene moiety
- Organic sulfuric acid or derivatives
- Carboxylic acid salt
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organooxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | Not Available |
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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]+ | 143.257 | 30932474 | DeepCCS | [M-H]- | 140.862 | 30932474 | DeepCCS | [M-2H]- | 174.442 | 30932474 | DeepCCS | [M+Na]+ | 149.219 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3-Phenylpropionic acid sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC(=O)CCC1=CC=CC=C1 | 1864.8 | Semi standard non polar | 33892256 | 3-Phenylpropionic acid sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC(=O)CCC1=CC=CC=C1 | 1944.7 | Standard non polar | 33892256 | 3-Phenylpropionic acid sulfate,1TMS,isomer #1 | C[Si](C)(C)OS(=O)(=O)OC(=O)CCC1=CC=CC=C1 | 2724.4 | Standard polar | 33892256 | 3-Phenylpropionic acid sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CCC1=CC=CC=C1 | 2085.9 | Semi standard non polar | 33892256 | 3-Phenylpropionic acid sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CCC1=CC=CC=C1 | 2222.5 | Standard non polar | 33892256 | 3-Phenylpropionic acid sulfate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OS(=O)(=O)OC(=O)CCC1=CC=CC=C1 | 2769.2 | Standard polar | 33892256 |
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Spectra |
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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 - 3-Phenylpropionic acid sulfate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | 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 - 3-Phenylpropionic acid sulfate 10V, Negative-QTOF | splash10-004i-0090000000-7ff466a921b23733ea84 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropionic acid sulfate 20V, Negative-QTOF | splash10-0002-9100000000-2792170056b174ad444a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropionic acid sulfate 40V, Negative-QTOF | splash10-004i-9200000000-206e3a03fc82900e23be | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropionic acid sulfate 10V, Positive-QTOF | splash10-001i-3970000000-38a42981cceeb7025b70 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropionic acid sulfate 20V, Positive-QTOF | splash10-052f-9700000000-abb95e8af202cdb92229 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropionic acid sulfate 40V, Positive-QTOF | splash10-056u-9600000000-38badcccafa5841c5eb6 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 149433375 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Ounnas F, Prive F, Salen P, Gaci N, Tottey W, Calani L, Bresciani L, Lopez-Gutierrez N, Hazane-Puch F, Laporte F, Brugere JF, Del Rio D, Demeilliers C, de Lorgeril M: Whole Rye Consumption Improves Blood and Liver n-3 Fatty Acid Profile and Gut Microbiota Composition in Rats. PLoS One. 2016 Feb 10;11(2):e0148118. doi: 10.1371/journal.pone.0148118. eCollection 2016. [PubMed:26862900 ]
- Koistinen VM (2019). Effects of Food Processing and Gut Microbial Metabolism on Whole Grain Phytochemicals: A Metabolomics Approach. In Publications of the University of Eastern Finland. Dissertations in Health Sciences., no 510 (pp. 26-58). University of Eastern Finland. [ISBN:978-952-61-3088-0 ]
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