Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 00:01:25 UTC |
---|
Update Date | 2021-09-26 22:56:26 UTC |
---|
HMDB ID | HMDB0247005 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Tris(2-carboxyethyl)phosphine |
---|
Description | Tris(2-carboxyethyl)phosphine, also known as TCEP, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on Tris(2-carboxyethyl)phosphine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tris(2-carboxyethyl)phosphine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tris(2-carboxyethyl)phosphine 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. |
---|
Structure | OC(=O)CCP(CCC(O)=O)CCC(O)=O InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15) |
---|
Synonyms | Value | Source |
---|
3,3',3''-Phosphinidynetrispropanoic acid | ChEBI | 3,3',3''-Phosphinidynetrispropanoate | Generator | TCEP | HMDB | Tris(2-carboxyethyl)phosphine | ChEBI, MeSH |
|
---|
Chemical Formula | C9H15O6P |
---|
Average Molecular Weight | 250.1856 |
---|
Monoisotopic Molecular Weight | 250.060624724 |
---|
IUPAC Name | 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid |
---|
Traditional Name | tris(2-carboxyethyl)phosphine |
---|
CAS Registry Number | Not Available |
---|
SMILES | OC(=O)CCP(CCC(O)=O)CCC(O)=O |
---|
InChI Identifier | InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15) |
---|
InChI Key | PZBFGYYEXUXCOF-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Tricarboxylic acids and derivatives |
---|
Direct Parent | Tricarboxylic acids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Tricarboxylic acid or derivatives
- Phosphine
- Carboxylic acid
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organophosphorus compound
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | 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 IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Tris(2-carboxyethyl)phosphine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fc3-8960000000-4aafe01b4ae2a26aeef1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tris(2-carboxyethyl)phosphine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tris(2-carboxyethyl)phosphine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tris(2-carboxyethyl)phosphine GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tris(2-carboxyethyl)phosphine GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tris(2-carboxyethyl)phosphine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tris(2-carboxyethyl)phosphine GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tris(2-carboxyethyl)phosphine GC-MS (TBDMS_3_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tris(2-carboxyethyl)phosphine 10V, Positive-QTOF | splash10-0f89-2090000000-fe85e1eddb0f767c40b5 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tris(2-carboxyethyl)phosphine 20V, Positive-QTOF | splash10-0kjl-2950000000-c5ded8a0aa5f7a253e5e | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tris(2-carboxyethyl)phosphine 40V, Positive-QTOF | splash10-05di-9300000000-5ed9326d1a72413796b7 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tris(2-carboxyethyl)phosphine 10V, Negative-QTOF | splash10-0002-0090000000-7de00c02ed285ee20147 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tris(2-carboxyethyl)phosphine 20V, Negative-QTOF | splash10-000t-3190000000-a40c72d1e8063620d292 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tris(2-carboxyethyl)phosphine 40V, Negative-QTOF | splash10-0a4i-9410000000-f39b6f41ed81f24fad15 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tris(2-carboxyethyl)phosphine 10V, Negative-QTOF | splash10-0002-0190000000-96af553a37b6db956b98 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tris(2-carboxyethyl)phosphine 20V, Negative-QTOF | splash10-0pc0-1920000000-fd428ea3df90f91d8057 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tris(2-carboxyethyl)phosphine 40V, Negative-QTOF | splash10-0a4i-2900000000-8fe77c0bf480ef1d1b27 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tris(2-carboxyethyl)phosphine 10V, Positive-QTOF | splash10-0ue9-0090000000-ca38cf08356239f472f1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tris(2-carboxyethyl)phosphine 20V, Positive-QTOF | splash10-0gx0-0950000000-eca47e5469965147e7a6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tris(2-carboxyethyl)phosphine 40V, Positive-QTOF | splash10-0zfr-2900000000-630d1f7736421dd03b98 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
|
---|