Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 17:30:20 UTC |
---|
Update Date | 2022-03-07 02:52:09 UTC |
---|
HMDB ID | HMDB0029425 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid |
---|
Description | L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid has been detected, but not quantified in, fruits. This could make L-cis-4-(hydroxymethyl)-2-pyrrolidinecarboxylic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid. |
---|
Structure | InChI=1S/C6H11NO3/c8-3-4-1-5(6(9)10)7-2-4/h4-5,7-8H,1-3H2,(H,9,10) |
---|
Synonyms | Value | Source |
---|
L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylate | Generator | 4-(Hydroxymethyl)pyrrolidine-2-carboxylate | Generator | (2R,4S)-4-(Hydroxymethyl)-2-pyrrolidinecarboxylate | Generator |
|
---|
Chemical Formula | C6H11NO3 |
---|
Average Molecular Weight | 145.1564 |
---|
Monoisotopic Molecular Weight | 145.073893223 |
---|
IUPAC Name | 4-(hydroxymethyl)pyrrolidine-2-carboxylic acid |
---|
Traditional Name | 4-(hydroxymethyl)pyrrolidine-2-carboxylic acid |
---|
CAS Registry Number | 2370-39-0 |
---|
SMILES | OCC1CNC(C1)C(O)=O |
---|
InChI Identifier | InChI=1S/C6H11NO3/c8-3-4-1-5(6(9)10)7-2-4/h4-5,7-8H,1-3H2,(H,9,10) |
---|
InChI Key | CISMGNUPDUKNQK-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Amino acids, peptides, and analogues |
---|
Direct Parent | Proline and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Proline or derivatives
- Alpha-amino acid
- Pyrrolidine carboxylic acid
- Pyrrolidine carboxylic acid or derivatives
- 1,3-aminoalcohol
- Pyrrolidine
- Amino acid
- Carboxylic acid
- Secondary aliphatic amine
- Monocarboxylic acid or derivatives
- Secondary amine
- Organoheterocyclic compound
- Azacycle
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Amine
- Carbonyl group
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 257 - 258 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid,1TMS,isomer #1 | C[Si](C)(C)OCC1CNC(C(=O)O)C1 | 1533.5 | Semi standard non polar | 33892256 | L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid,1TMS,isomer #2 | C[Si](C)(C)OC(=O)C1CC(CO)CN1 | 1480.0 | Semi standard non polar | 33892256 | L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid,1TMS,isomer #3 | C[Si](C)(C)N1CC(CO)CC1C(=O)O | 1543.1 | Semi standard non polar | 33892256 | L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid,2TMS,isomer #1 | C[Si](C)(C)OCC1CNC(C(=O)O[Si](C)(C)C)C1 | 1549.4 | Semi standard non polar | 33892256 | L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid,2TMS,isomer #2 | C[Si](C)(C)OCC1CC(C(=O)O)N([Si](C)(C)C)C1 | 1615.1 | Semi standard non polar | 33892256 | L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid,2TMS,isomer #3 | C[Si](C)(C)OC(=O)C1CC(CO)CN1[Si](C)(C)C | 1568.2 | Semi standard non polar | 33892256 | L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid,3TMS,isomer #1 | C[Si](C)(C)OCC1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C1 | 1633.5 | Semi standard non polar | 33892256 | L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid,3TMS,isomer #1 | C[Si](C)(C)OCC1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C1 | 1691.0 | Standard non polar | 33892256 | L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1CNC(C(=O)O)C1 | 1784.6 | Semi standard non polar | 33892256 | L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)C1CC(CO)CN1 | 1725.4 | Semi standard non polar | 33892256 | L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N1CC(CO)CC1C(=O)O | 1816.5 | Semi standard non polar | 33892256 | L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1CNC(C(=O)O[Si](C)(C)C(C)(C)C)C1 | 1996.8 | Semi standard non polar | 33892256 | L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCC1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)C1 | 2110.1 | Semi standard non polar | 33892256 | L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)C1CC(CO)CN1[Si](C)(C)C(C)(C)C | 2039.1 | Semi standard non polar | 33892256 | L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1 | 2304.3 | Semi standard non polar | 33892256 | L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1 | 2337.5 | Standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-00fr-9200000000-2a1580af1c232f4f6daa | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid GC-MS (2 TMS) - 70eV, Positive | splash10-00di-5940000000-4898eb23009ece0b6862 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic 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 |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid 10V, Positive-QTOF | splash10-004j-1900000000-d29a75edb8a60a06799d | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid 20V, Positive-QTOF | splash10-0fc0-5900000000-b592fa11f03bcef83b16 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid 40V, Positive-QTOF | splash10-05ur-9000000000-a0de7a71011aa6488796 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid 10V, Negative-QTOF | splash10-0006-1900000000-a3bbfa561d7434411a89 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid 20V, Negative-QTOF | splash10-0gxy-5900000000-dd61f1404df03d98461d | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid 40V, Negative-QTOF | splash10-01bl-9000000000-d3e11f174bedfc496d59 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid 10V, Positive-QTOF | splash10-0f6t-1900000000-d84c7d91d490c50ccd9f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid 20V, Positive-QTOF | splash10-001i-9300000000-ab1f7e84cbcdb0bfaa9e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid 40V, Positive-QTOF | splash10-066u-9000000000-e4db23b93ff60c813d7e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid 10V, Negative-QTOF | splash10-0006-0900000000-688d24cc7231a70a9a64 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid 20V, Negative-QTOF | splash10-01oy-8900000000-d16b961ff0cc13154a5c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - L-cis-4-(Hydroxymethyl)-2-pyrrolidinecarboxylic acid 40V, Negative-QTOF | splash10-0006-9000000000-7c7c5ae38f19ef6dfd19 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum |
|
---|