Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-13 11:52:52 UTC |
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Update Date | 2021-09-14 15:45:19 UTC |
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HMDB ID | HMDB0042008 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ritalinic acid |
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Description | Ritalinic acid, also known as ritalinate, belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Ritalinic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Ritalinic acid. |
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Structure | OC(=O)C(C1CCCCN1)C1=CC=CC=C1 InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) |
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Synonyms | Value | Source |
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alpha-Phenyl-2-piperidineacetic acid | ChEBI | a-Phenyl-2-piperidineacetate | Generator | a-Phenyl-2-piperidineacetic acid | Generator | alpha-Phenyl-2-piperidineacetate | Generator | Α-phenyl-2-piperidineacetate | Generator | Α-phenyl-2-piperidineacetic acid | Generator | Ritalinate | Generator | Ritalinic acid, (r*,r*)-(+-)-isomer | HMDB |
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Chemical Formula | C13H17NO2 |
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Average Molecular Weight | 219.2796 |
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Monoisotopic Molecular Weight | 219.125928793 |
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IUPAC Name | 2-phenyl-2-(piperidin-2-yl)acetic acid |
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Traditional Name | phenyl(piperidin-2-yl)acetic acid |
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CAS Registry Number | 19395-41-6 |
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SMILES | OC(=O)C(C1CCCCN1)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) |
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InChI Key | INGSNVSERUZOAK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Amines |
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Direct Parent | Aralkylamines |
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Alternative Parents | |
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Substituents | - Aralkylamine
- Monocyclic benzene moiety
- Piperidine
- Benzenoid
- Amino acid or derivatives
- Amino acid
- Carboxylic acid derivative
- Carboxylic acid
- Secondary aliphatic amine
- Monocarboxylic acid or derivatives
- Secondary amine
- Organoheterocyclic compound
- Azacycle
- Carbonyl group
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | Experimental Collision Cross SectionsAdduct Type | Data Source | CCS Value (Å2) | Reference |
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[M+H]+ | CBM | 150.0 | 30932474 |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Ritalinic acid,1TMS,isomer #1 | C[Si](C)(C)OC(=O)C(C1=CC=CC=C1)C1CCCCN1 | 1834.9 | Semi standard non polar | 33892256 | Ritalinic acid,1TMS,isomer #2 | C[Si](C)(C)N1CCCCC1C(C(=O)O)C1=CC=CC=C1 | 1938.6 | Semi standard non polar | 33892256 | Ritalinic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C(C1=CC=CC=C1)C1CCCCN1[Si](C)(C)C | 1928.3 | Semi standard non polar | 33892256 | Ritalinic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C(C1=CC=CC=C1)C1CCCCN1[Si](C)(C)C | 1957.1 | Standard non polar | 33892256 | Ritalinic acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=CC=C1)C1CCCCN1 | 2062.6 | Semi standard non polar | 33892256 | Ritalinic acid,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1CCCCC1C(C(=O)O)C1=CC=CC=C1 | 2170.9 | Semi standard non polar | 33892256 | Ritalinic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=CC=C1)C1CCCCN1[Si](C)(C)C(C)(C)C | 2380.3 | Semi standard non polar | 33892256 | Ritalinic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C(C1=CC=CC=C1)C1CCCCN1[Si](C)(C)C(C)(C)C | 2349.4 | Standard non polar | 33892256 |
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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 - Ritalinic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-9300000000-dc71fffe4d675962db98 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ritalinic acid GC-MS (1 TMS) - 70eV, Positive | splash10-00e9-9520000000-ab57a14766f106dcb1b7 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ritalinic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ritalinic acid 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - Ritalinic acid LC-ESI-ITFT , negative-QTOF | splash10-00di-0900000000-5349879fc5f8fc76b391 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ritalinic acid LC-ESI-ITFT , negative-QTOF | splash10-00di-0900000000-95b28a43f0777e9401ba | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ritalinic acid LC-ESI-ITFT , negative-QTOF | splash10-00di-0900000000-2cd3ebd39ba590055567 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ritalinic acid LC-ESI-ITFT , negative-QTOF | splash10-00di-0900000000-5349879fc5f8fc76b391 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ritalinic acid LC-ESI-ITFT , negative-QTOF | splash10-00di-0900000000-075b4840fbe857e8ccd5 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ritalinic acid LC-ESI-ITFT , positive-QTOF | splash10-001i-9000000000-210f28bbecb4977a5c73 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ritalinic acid LC-ESI-ITFT , positive-QTOF | splash10-00di-0090000000-000b03fadb8e0e2d157f | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ritalinic acid LC-ESI-ITFT , positive-QTOF | splash10-00di-2090000000-bd71fa6fb9aa28c3acbc | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ritalinic acid LC-ESI-ITFT , positive-QTOF | splash10-001i-9030000000-c0a3a1f5012bbceaa097 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ritalinic acid LC-ESI-ITFT , positive-QTOF | splash10-001i-9000000000-95395a90021329c45c72 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ritalinic acid LC-ESI-ITFT , positive-QTOF | splash10-001i-9000000000-6fe94992bc8c559c4637 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ritalinic acid LC-ESI-ITFT , positive-QTOF | splash10-001i-9000000000-73161376dc9cb328306e | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ritalinic acid LC-ESI-ITFT , positive-QTOF | splash10-00di-0090000000-e7f25e818947f99330e8 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ritalinic acid LC-ESI-ITFT , positive-QTOF | splash10-00di-2090000000-2ca8b1684e34e53b75e1 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ritalinic acid LC-ESI-ITFT , positive-QTOF | splash10-001i-9020000000-2c2191b99d6ac20c55fb | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ritalinic acid LC-ESI-ITFT , positive-QTOF | splash10-001i-9000000000-d71faf730653bf91a556 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ritalinic acid LC-ESI-ITFT , positive-QTOF | splash10-001i-9000000000-77b8b619d738c3b695a6 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ritalinic acid LC-ESI-ITFT , positive-QTOF | splash10-001i-9000000000-de04d59769d400990721 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ritalinic acid LC-ESI-ITFT , positive-QTOF | splash10-001i-9000000000-aa4185502c8a9a60efae | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ritalinic acid 10V, Positive-QTOF | splash10-00di-1390000000-048fb36cd4edbad95c33 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ritalinic acid 20V, Positive-QTOF | splash10-0fl0-6960000000-9328f8392654359c6eb9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ritalinic acid 40V, Positive-QTOF | splash10-003r-9400000000-8ae7fa901297e62a7518 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ritalinic acid 10V, Negative-QTOF | splash10-00xr-0970000000-1096f4480c2201e7f4a3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ritalinic acid 20V, Negative-QTOF | splash10-00di-2910000000-662a13b5c79c77499c05 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ritalinic acid 40V, Negative-QTOF | splash10-003r-9500000000-c47bd04961e3ff01ba1c | 2016-08-03 | 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, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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