Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-12 03:07:35 UTC |
---|
Update Date | 2022-03-07 02:57:01 UTC |
---|
HMDB ID | HMDB0041438 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Pseudomonine |
---|
Description | Pseudomonine belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Pseudomonine has been detected, but not quantified in, fishes. This could make pseudomonine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pseudomonine. |
---|
Structure | CC1ON(CCC2=CNC=N2)C(=O)C1NC(=O)C1=C(O)C=CC=C1 InChI=1S/C16H18N4O4/c1-10-14(19-15(22)12-4-2-3-5-13(12)21)16(23)20(24-10)7-6-11-8-17-9-18-11/h2-5,8-10,14,21H,6-7H2,1H3,(H,17,18)(H,19,22) |
---|
Synonyms | Value | Source |
---|
2-Hydroxy-N-{2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-3-oxo-1,2-oxazolidin-4-yl}benzene-1-carboximidate | HMDB | Pseudomonine | MeSH |
|
---|
Chemical Formula | C16H18N4O4 |
---|
Average Molecular Weight | 330.3385 |
---|
Monoisotopic Molecular Weight | 330.132805084 |
---|
IUPAC Name | 2-hydroxy-N-{2-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-3-oxo-1,2-oxazolidin-4-yl}benzamide |
---|
Traditional Name | 2-hydroxy-N-{2-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-3-oxo-1,2-oxazolidin-4-yl}benzamide |
---|
CAS Registry Number | 172923-94-3 |
---|
SMILES | CC1ON(CCC2=CNC=N2)C(=O)C1NC(=O)C1=C(O)C=CC=C1 |
---|
InChI Identifier | InChI=1S/C16H18N4O4/c1-10-14(19-15(22)12-4-2-3-5-13(12)21)16(23)20(24-10)7-6-11-8-17-9-18-11/h2-5,8-10,14,21H,6-7H2,1H3,(H,17,18)(H,19,22) |
---|
InChI Key | XYEWTJQWOJBDBL-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Amino acids, peptides, and analogues |
---|
Direct Parent | N-acyl-alpha amino acids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - N-acyl-alpha amino acid or derivatives
- Salicylamide
- Salicylic acid or derivatives
- Benzamide
- Benzoic acid or derivatives
- Benzoyl
- Phenol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Oxazolidinone
- Benzenoid
- Heteroaromatic compound
- Azole
- Vinylogous acid
- Imidazole
- Isoxazolidine
- Carboxamide group
- Secondary carboxylic acid amide
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Organonitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organooxygen 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 | |
---|
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 |
---|
Pseudomonine,1TMS,isomer #1 | CC1ON(CCC2=C[NH]C=N2)C(=O)C1NC(=O)C1=CC=CC=C1O[Si](C)(C)C | 3131.9 | Semi standard non polar | 33892256 | Pseudomonine,1TMS,isomer #2 | CC1ON(CCC2=CN([Si](C)(C)C)C=N2)C(=O)C1NC(=O)C1=CC=CC=C1O | 3205.7 | Semi standard non polar | 33892256 | Pseudomonine,1TMS,isomer #3 | CC1ON(CCC2=C[NH]C=N2)C(=O)C1N(C(=O)C1=CC=CC=C1O)[Si](C)(C)C | 2998.8 | Semi standard non polar | 33892256 | Pseudomonine,2TMS,isomer #1 | CC1ON(CCC2=CN([Si](C)(C)C)C=N2)C(=O)C1NC(=O)C1=CC=CC=C1O[Si](C)(C)C | 3229.2 | Semi standard non polar | 33892256 | Pseudomonine,2TMS,isomer #1 | CC1ON(CCC2=CN([Si](C)(C)C)C=N2)C(=O)C1NC(=O)C1=CC=CC=C1O[Si](C)(C)C | 3002.0 | Standard non polar | 33892256 | Pseudomonine,2TMS,isomer #2 | CC1ON(CCC2=C[NH]C=N2)C(=O)C1N(C(=O)C1=CC=CC=C1O[Si](C)(C)C)[Si](C)(C)C | 3029.9 | Semi standard non polar | 33892256 | Pseudomonine,2TMS,isomer #2 | CC1ON(CCC2=C[NH]C=N2)C(=O)C1N(C(=O)C1=CC=CC=C1O[Si](C)(C)C)[Si](C)(C)C | 2964.8 | Standard non polar | 33892256 | Pseudomonine,2TMS,isomer #3 | CC1ON(CCC2=CN([Si](C)(C)C)C=N2)C(=O)C1N(C(=O)C1=CC=CC=C1O)[Si](C)(C)C | 3065.7 | Semi standard non polar | 33892256 | Pseudomonine,2TMS,isomer #3 | CC1ON(CCC2=CN([Si](C)(C)C)C=N2)C(=O)C1N(C(=O)C1=CC=CC=C1O)[Si](C)(C)C | 2993.4 | Standard non polar | 33892256 | Pseudomonine,3TMS,isomer #1 | CC1ON(CCC2=CN([Si](C)(C)C)C=N2)C(=O)C1N(C(=O)C1=CC=CC=C1O[Si](C)(C)C)[Si](C)(C)C | 3109.8 | Semi standard non polar | 33892256 | Pseudomonine,3TMS,isomer #1 | CC1ON(CCC2=CN([Si](C)(C)C)C=N2)C(=O)C1N(C(=O)C1=CC=CC=C1O[Si](C)(C)C)[Si](C)(C)C | 2960.1 | Standard non polar | 33892256 | Pseudomonine,1TBDMS,isomer #1 | CC1ON(CCC2=C[NH]C=N2)C(=O)C1NC(=O)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C | 3353.6 | Semi standard non polar | 33892256 | Pseudomonine,1TBDMS,isomer #2 | CC1ON(CCC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)C1NC(=O)C1=CC=CC=C1O | 3439.8 | Semi standard non polar | 33892256 | Pseudomonine,1TBDMS,isomer #3 | CC1ON(CCC2=C[NH]C=N2)C(=O)C1N(C(=O)C1=CC=CC=C1O)[Si](C)(C)C(C)(C)C | 3225.4 | Semi standard non polar | 33892256 | Pseudomonine,2TBDMS,isomer #1 | CC1ON(CCC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)C1NC(=O)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C | 3650.1 | Semi standard non polar | 33892256 | Pseudomonine,2TBDMS,isomer #1 | CC1ON(CCC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)C1NC(=O)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C | 3394.4 | Standard non polar | 33892256 | Pseudomonine,2TBDMS,isomer #2 | CC1ON(CCC2=C[NH]C=N2)C(=O)C1N(C(=O)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3441.2 | Semi standard non polar | 33892256 | Pseudomonine,2TBDMS,isomer #2 | CC1ON(CCC2=C[NH]C=N2)C(=O)C1N(C(=O)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3372.4 | Standard non polar | 33892256 | Pseudomonine,2TBDMS,isomer #3 | CC1ON(CCC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)C1N(C(=O)C1=CC=CC=C1O)[Si](C)(C)C(C)(C)C | 3491.9 | Semi standard non polar | 33892256 | Pseudomonine,2TBDMS,isomer #3 | CC1ON(CCC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)C1N(C(=O)C1=CC=CC=C1O)[Si](C)(C)C(C)(C)C | 3362.5 | Standard non polar | 33892256 | Pseudomonine,3TBDMS,isomer #1 | CC1ON(CCC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)C1N(C(=O)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3702.8 | Semi standard non polar | 33892256 | Pseudomonine,3TBDMS,isomer #1 | CC1ON(CCC2=CN([Si](C)(C)C(C)(C)C)C=N2)C(=O)C1N(C(=O)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3519.4 | Standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Pseudomonine GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-9810000000-2afaeb864dbbccf9a295 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pseudomonine GC-MS (1 TMS) - 70eV, Positive | splash10-0006-9723000000-95363b07884822775aaf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pseudomonine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Pseudomonine 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 - Pseudomonine 10V, Positive-QTOF | splash10-000t-9307000000-825490c91b72af8ddc63 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pseudomonine 20V, Positive-QTOF | splash10-00di-2911000000-5df1831cc351f2211f47 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pseudomonine 40V, Positive-QTOF | splash10-0f6t-9100000000-4fb6765e98ec90a6ffe7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pseudomonine 10V, Negative-QTOF | splash10-004i-0924000000-0231dc834b47ca7d6e10 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pseudomonine 20V, Negative-QTOF | splash10-0006-6912000000-15892bf148d7bdc37550 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pseudomonine 40V, Negative-QTOF | splash10-0006-9500000000-e62a606994d2c0a9e58f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pseudomonine 10V, Positive-QTOF | splash10-001i-1409000000-44f247efb610e8327bd0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pseudomonine 20V, Positive-QTOF | splash10-006x-9712000000-9696246936a231084222 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pseudomonine 40V, Positive-QTOF | splash10-0002-9200000000-edc685c91d5e6271196f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pseudomonine 10V, Negative-QTOF | splash10-004i-1619000000-fd28f0dab7a46b30955d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pseudomonine 20V, Negative-QTOF | splash10-00ko-6962000000-51fc425c3ff1b2c1f462 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Pseudomonine 40V, Negative-QTOF | splash10-0006-9210000000-2c5734b2390ae018c58e | 2021-09-24 | Wishart Lab | View Spectrum |
|
---|