Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 11:23:12 UTC |
---|
Update Date | 2021-09-26 23:06:13 UTC |
---|
HMDB ID | HMDB0253169 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 3-Ethyl-5-hydroxy-4,5-dimethyl-pyrrolin-2-one |
---|
Description | 53573-42-5, also known as HHP lactam or mauve factor, belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on 53573-42-5. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-ethyl-5-hydroxy-4,5-dimethyl-pyrrolin-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Ethyl-5-hydroxy-4,5-dimethyl-pyrrolin-2-one 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/C8H13NO2/c1-4-6-5(2)8(3,11)9-7(6)10/h11H,4H2,1-3H3,(H,9,10) |
---|
Synonyms | Value | Source |
---|
2-Hydroxy-4-ethyl-2,3-dimethyl delta 3-pyrroline-5-one | MeSH | 2-Hydroxyhemopyrroline-5-one | MeSH | 3-Ethyl-5-hydroxy-4,5-dimethyl delta(3)-pyrrolin-2-one | MeSH | 3-Ethyl-5-hydroxy-4,5-dimethyl-pyrrolin-2-one | MeSH | HHP Lactam | MeSH | Alpha'-hydroxyhemopyrrol alpha-lactam | MeSH | Hydroxyhemopyrrolin-2-one | MeSH | Hydroxyjhaemopyrrole lactam | MeSH | Mauve factor | MeSH |
|
---|
Chemical Formula | C8H13NO2 |
---|
Average Molecular Weight | 155.197 |
---|
Monoisotopic Molecular Weight | 155.094628663 |
---|
IUPAC Name | 3-ethyl-5-hydroxy-4,5-dimethyl-2,5-dihydro-1H-pyrrol-2-one |
---|
Traditional Name | 3-ethyl-5-hydroxy-4,5-dimethyl-1H-pyrrol-2-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCC1=C(C)C(C)(O)NC1=O |
---|
InChI Identifier | InChI=1S/C8H13NO2/c1-4-6-5(2)8(3,11)9-7(6)10/h11H,4H2,1-3H3,(H,9,10) |
---|
InChI Key | BTIPRYZZYXEGPM-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Pyrrolines |
---|
Sub Class | Not Available |
---|
Direct Parent | Pyrrolines |
---|
Alternative Parents | |
---|
Substituents | - Pyrroline
- Secondary carboxylic acid amide
- Lactam
- Carboxamide group
- Azacycle
- Carboxylic acid derivative
- Alkanolamine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- 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 | 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-Ethyl-5-hydroxy-4,5-dimethyl-pyrrolin-2-one,2TMS,isomer #1 | CCC1=C(C)C(C)(O[Si](C)(C)C)N([Si](C)(C)C)C1=O | 1483.0 | Semi standard non polar | 33892256 | 3-Ethyl-5-hydroxy-4,5-dimethyl-pyrrolin-2-one,2TMS,isomer #1 | CCC1=C(C)C(C)(O[Si](C)(C)C)N([Si](C)(C)C)C1=O | 1534.3 | Standard non polar | 33892256 | 3-Ethyl-5-hydroxy-4,5-dimethyl-pyrrolin-2-one,2TMS,isomer #1 | CCC1=C(C)C(C)(O[Si](C)(C)C)N([Si](C)(C)C)C1=O | 1614.1 | Standard polar | 33892256 | 3-Ethyl-5-hydroxy-4,5-dimethyl-pyrrolin-2-one,2TBDMS,isomer #1 | CCC1=C(C)C(C)(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O | 1956.2 | Semi standard non polar | 33892256 | 3-Ethyl-5-hydroxy-4,5-dimethyl-pyrrolin-2-one,2TBDMS,isomer #1 | CCC1=C(C)C(C)(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O | 2004.3 | Standard non polar | 33892256 | 3-Ethyl-5-hydroxy-4,5-dimethyl-pyrrolin-2-one,2TBDMS,isomer #1 | CCC1=C(C)C(C)(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O | 1858.9 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 3-Ethyl-5-hydroxy-4,5-dimethyl-pyrrolin-2-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-05n3-8900000000-0e5e108e60cb9ee5a704 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Ethyl-5-hydroxy-4,5-dimethyl-pyrrolin-2-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Ethyl-5-hydroxy-4,5-dimethyl-pyrrolin-2-one GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Ethyl-5-hydroxy-4,5-dimethyl-pyrrolin-2-one GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Ethyl-5-hydroxy-4,5-dimethyl-pyrrolin-2-one GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Ethyl-5-hydroxy-4,5-dimethyl-pyrrolin-2-one GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | 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-Ethyl-5-hydroxy-4,5-dimethyl-pyrrolin-2-one 10V, Positive-QTOF | splash10-0a4i-1900000000-66b4382ba6b5f72d2885 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-5-hydroxy-4,5-dimethyl-pyrrolin-2-one 20V, Positive-QTOF | splash10-000i-3900000000-3fa37bdd1812f11e2e2c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-5-hydroxy-4,5-dimethyl-pyrrolin-2-one 40V, Positive-QTOF | splash10-0f6x-9000000000-f97e725f81e6cce5a07f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-5-hydroxy-4,5-dimethyl-pyrrolin-2-one 10V, Negative-QTOF | splash10-0udi-0900000000-473b4d5e3c6550becfa2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-5-hydroxy-4,5-dimethyl-pyrrolin-2-one 20V, Negative-QTOF | splash10-0udi-1900000000-a358e6b0281cb0d1d867 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Ethyl-5-hydroxy-4,5-dimethyl-pyrrolin-2-one 40V, Negative-QTOF | splash10-0006-9600000000-96e36e0d1a2ccecb232f | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|