Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-10 22:49:33 UTC |
---|
Update Date | 2021-09-26 22:54:26 UTC |
---|
HMDB ID | HMDB0245773 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 3-(2-Hydroxyethyl)histidine |
---|
Description | 3-(2-Hydroxyethyl)histidine belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 3-(2-Hydroxyethyl)histidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(2-hydroxyethyl)histidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(2-Hydroxyethyl)histidine 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 | InChI=1S/C8H13N3O3/c9-7(8(13)14)3-6-4-10-5-11(6)1-2-12/h4-5,7,12H,1-3,9H2,(H,13,14) |
---|
Synonyms | Not Available |
---|
Chemical Formula | C8H13N3O3 |
---|
Average Molecular Weight | 199.21 |
---|
Monoisotopic Molecular Weight | 199.095691291 |
---|
IUPAC Name | 2-amino-3-[1-(2-hydroxyethyl)-1H-imidazol-5-yl]propanoic acid |
---|
Traditional Name | 2-amino-3-[3-(2-hydroxyethyl)imidazol-4-yl]propanoic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | NC(CC1=CN=CN1CCO)C(O)=O |
---|
InChI Identifier | InChI=1S/C8H13N3O3/c9-7(8(13)14)3-6-4-10-5-11(6)1-2-12/h4-5,7,12H,1-3,9H2,(H,13,14) |
---|
InChI Key | GTRAYRSSCLGTSF-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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 | Histidine and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Histidine or derivatives
- Alpha-amino acid
- Imidazolyl carboxylic acid derivative
- Aralkylamine
- N-substituted imidazole
- Azole
- Heteroaromatic compound
- Imidazole
- Amino acid
- Alkanolamine
- Carboxylic acid
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Alcohol
- Organonitrogen compound
- Organooxygen compound
- Primary aliphatic amine
- Primary alcohol
- Primary amine
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Amine
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
3-(2-Hydroxyethyl)histidine,3TMS,isomer #1 | C[Si](C)(C)NC(CC1=CN=CN1CCO[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2139.5 | Semi standard non polar | 33892256 | 3-(2-Hydroxyethyl)histidine,3TMS,isomer #1 | C[Si](C)(C)NC(CC1=CN=CN1CCO[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2176.3 | Standard non polar | 33892256 | 3-(2-Hydroxyethyl)histidine,3TMS,isomer #1 | C[Si](C)(C)NC(CC1=CN=CN1CCO[Si](C)(C)C)C(=O)O[Si](C)(C)C | 2449.2 | Standard polar | 33892256 | 3-(2-Hydroxyethyl)histidine,3TMS,isomer #2 | C[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 2305.6 | Semi standard non polar | 33892256 | 3-(2-Hydroxyethyl)histidine,3TMS,isomer #2 | C[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 2286.4 | Standard non polar | 33892256 | 3-(2-Hydroxyethyl)histidine,3TMS,isomer #2 | C[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C | 2618.6 | Standard polar | 33892256 | 3-(2-Hydroxyethyl)histidine,3TMS,isomer #3 | C[Si](C)(C)OC(=O)C(CC1=CN=CN1CCO)N([Si](C)(C)C)[Si](C)(C)C | 2275.3 | Semi standard non polar | 33892256 | 3-(2-Hydroxyethyl)histidine,3TMS,isomer #3 | C[Si](C)(C)OC(=O)C(CC1=CN=CN1CCO)N([Si](C)(C)C)[Si](C)(C)C | 2227.8 | Standard non polar | 33892256 | 3-(2-Hydroxyethyl)histidine,3TMS,isomer #3 | C[Si](C)(C)OC(=O)C(CC1=CN=CN1CCO)N([Si](C)(C)C)[Si](C)(C)C | 2513.1 | Standard polar | 33892256 | 3-(2-Hydroxyethyl)histidine,4TMS,isomer #1 | C[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2320.8 | Semi standard non polar | 33892256 | 3-(2-Hydroxyethyl)histidine,4TMS,isomer #1 | C[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2321.6 | Standard non polar | 33892256 | 3-(2-Hydroxyethyl)histidine,4TMS,isomer #1 | C[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C | 2313.6 | Standard polar | 33892256 | 3-(2-Hydroxyethyl)histidine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CCO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2785.3 | Semi standard non polar | 33892256 | 3-(2-Hydroxyethyl)histidine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CCO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2827.6 | Standard non polar | 33892256 | 3-(2-Hydroxyethyl)histidine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(CC1=CN=CN1CCO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C | 2731.1 | Standard polar | 33892256 | 3-(2-Hydroxyethyl)histidine,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2939.4 | Semi standard non polar | 33892256 | 3-(2-Hydroxyethyl)histidine,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2900.5 | Standard non polar | 33892256 | 3-(2-Hydroxyethyl)histidine,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2821.8 | Standard polar | 33892256 | 3-(2-Hydroxyethyl)histidine,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1CCO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2914.4 | Semi standard non polar | 33892256 | 3-(2-Hydroxyethyl)histidine,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1CCO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2871.8 | Standard non polar | 33892256 | 3-(2-Hydroxyethyl)histidine,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CN=CN1CCO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2743.6 | Standard polar | 33892256 | 3-(2-Hydroxyethyl)histidine,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3148.1 | Semi standard non polar | 33892256 | 3-(2-Hydroxyethyl)histidine,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3100.7 | Standard non polar | 33892256 | 3-(2-Hydroxyethyl)histidine,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCN1C=NC=C1CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2706.4 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dm-4900000000-fbcecc555e2007f263b2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(2-Hydroxyethyl)histidine GC-MS (TBDMS_2_4) - 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 - 3-(2-Hydroxyethyl)histidine 10V, Positive-QTOF | splash10-0udi-0390000000-3457b533d5b9e99fd150 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Hydroxyethyl)histidine 20V, Positive-QTOF | splash10-0gw0-1910000000-3deb142ee43ab22857ed | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Hydroxyethyl)histidine 40V, Positive-QTOF | splash10-06us-9800000000-faba5d08157943c7f598 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Hydroxyethyl)histidine 10V, Negative-QTOF | splash10-0f79-0900000000-6807ab6f92b9387d341a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Hydroxyethyl)histidine 20V, Negative-QTOF | splash10-052r-2900000000-3692d9041fac783625ae | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(2-Hydroxyethyl)histidine 40V, Negative-QTOF | splash10-0ckc-9500000000-153912eee01429b5217a | 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 | 1H NMR Spectrum (1D, 1000 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, 200 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 | 13C NMR Spectrum (1D, 300 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, 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 | 1H NMR Spectrum (1D, 600 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 | 13C NMR Spectrum (1D, 700 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 | 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 |
|
---|