Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2019-04-04 16:06:50 UTC |
---|
Update Date | 2022-09-22 17:44:59 UTC |
---|
HMDB ID | HMDB0240328 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 2'-O-Methyluridine |
---|
Description | 2'-O-Methyluridine belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety. 2'-O-Methyluridine was identified as one of forty plasma metabolites that could be used to predict gut microbiome Shannon diversity (PMID: 31477923 ). Shannon diversity is a metric that summarizes both species abundance and evenness, and it has been suggested as a marker for microbiome health. |
---|
Structure | CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=CC(=O)NC1=O InChI=1S/C10H14N2O6/c1-17-8-7(15)5(4-13)18-9(8)12-3-2-6(14)11-10(12)16/h2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)/t5-,7-,8-,9-/m1/s1 |
---|
Synonyms | Value | Source |
---|
O(2')-Methyluridine | ChEBI | um | ChEBI | 2’-O-methyluridine | HMDB | O-Methyluridine | HMDB | 2'-O-Methyluridine | HMDB |
|
---|
Chemical Formula | C10H14N2O6 |
---|
Average Molecular Weight | 258.23 |
---|
Monoisotopic Molecular Weight | 258.085186179 |
---|
IUPAC Name | 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione |
---|
Traditional Name | 1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-pyrimidine-2,4-dione |
---|
CAS Registry Number | 2140-76-3 |
---|
SMILES | CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=CC(=O)NC1=O |
---|
InChI Identifier | InChI=1S/C10H14N2O6/c1-17-8-7(15)5(4-13)18-9(8)12-3-2-6(14)11-10(12)16/h2-3,5,7-9,13,15H,4H2,1H3,(H,11,14,16)/t5-,7-,8-,9-/m1/s1 |
---|
InChI Key | SXUXMRMBWZCMEN-ZOQUXTDFSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Nucleosides, nucleotides, and analogues |
---|
Class | Pyrimidine nucleosides |
---|
Sub Class | Not Available |
---|
Direct Parent | Pyrimidine nucleosides |
---|
Alternative Parents | |
---|
Substituents | - Pyrimidine nucleoside
- Glycosyl compound
- N-glycosyl compound
- Pyrimidone
- Hydroxypyrimidine
- Hydropyrimidine
- Monosaccharide
- Pyrimidine
- Tetrahydrofuran
- Heteroaromatic compound
- Secondary alcohol
- Azacycle
- Organoheterocyclic compound
- Dialkyl ether
- Oxacycle
- Ether
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Organic oxygen compound
- Organic nitrogen compound
- Primary alcohol
- Organopnictogen compound
- Organic oxide
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
2'-O-Methyluridine,1TMS,isomer #1 | CO[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(=O)[NH]C1=O | 2297.4 | Semi standard non polar | 33892256 | 2'-O-Methyluridine,1TMS,isomer #2 | CO[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@H]1N1C=CC(=O)[NH]C1=O | 2279.6 | Semi standard non polar | 33892256 | 2'-O-Methyluridine,1TMS,isomer #3 | CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=CC(=O)N([Si](C)(C)C)C1=O | 2331.5 | Semi standard non polar | 33892256 | 2'-O-Methyluridine,2TMS,isomer #1 | CO[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@H]1N1C=CC(=O)[NH]C1=O | 2283.3 | Semi standard non polar | 33892256 | 2'-O-Methyluridine,2TMS,isomer #2 | CO[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(=O)N([Si](C)(C)C)C1=O | 2356.5 | Semi standard non polar | 33892256 | 2'-O-Methyluridine,2TMS,isomer #3 | CO[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C)O[C@H]1N1C=CC(=O)N([Si](C)(C)C)C1=O | 2365.6 | Semi standard non polar | 33892256 | 2'-O-Methyluridine,3TMS,isomer #1 | CO[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@H]1N1C=CC(=O)N([Si](C)(C)C)C1=O | 2387.7 | Semi standard non polar | 33892256 | 2'-O-Methyluridine,3TMS,isomer #1 | CO[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@H]1N1C=CC(=O)N([Si](C)(C)C)C1=O | 2574.1 | Standard non polar | 33892256 | 2'-O-Methyluridine,3TMS,isomer #1 | CO[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](CO[Si](C)(C)C)O[C@H]1N1C=CC(=O)N([Si](C)(C)C)C1=O | 2623.2 | Standard polar | 33892256 | 2'-O-Methyluridine,1TBDMS,isomer #1 | CO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(=O)[NH]C1=O | 2514.6 | Semi standard non polar | 33892256 | 2'-O-Methyluridine,1TBDMS,isomer #2 | CO[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N1C=CC(=O)[NH]C1=O | 2524.9 | Semi standard non polar | 33892256 | 2'-O-Methyluridine,1TBDMS,isomer #3 | CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=CC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2566.5 | Semi standard non polar | 33892256 | 2'-O-Methyluridine,2TBDMS,isomer #1 | CO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N1C=CC(=O)[NH]C1=O | 2731.6 | Semi standard non polar | 33892256 | 2'-O-Methyluridine,2TBDMS,isomer #2 | CO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1N1C=CC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2796.0 | Semi standard non polar | 33892256 | 2'-O-Methyluridine,2TBDMS,isomer #3 | CO[C@@H]1[C@H](O)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N1C=CC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2803.1 | Semi standard non polar | 33892256 | 2'-O-Methyluridine,3TBDMS,isomer #1 | CO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N1C=CC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 3012.1 | Semi standard non polar | 33892256 | 2'-O-Methyluridine,3TBDMS,isomer #1 | CO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N1C=CC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 3139.9 | Standard non polar | 33892256 | 2'-O-Methyluridine,3TBDMS,isomer #1 | CO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1N1C=CC(=O)N([Si](C)(C)C(C)(C)C)C1=O | 2946.6 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 2'-O-Methyluridine 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 |
---|
Experimental LC-MS/MS | LC-MS/MS Spectrum - 2'-O-Methyluridine 35V, Negative-QTOF | splash10-01ox-8190000000-04836f429bee6438aec5 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2'-O-Methyluridine 35V, Positive-QTOF | splash10-004i-0900000000-a95dcd4a4fad1b7c10a4 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-O-Methyluridine 10V, Negative-QTOF | splash10-03di-2920000000-ab0a3d06c2a5fab92522 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-O-Methyluridine 20V, Negative-QTOF | splash10-01ox-9700000000-2ea5d2f1349adb3f0aff | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-O-Methyluridine 40V, Negative-QTOF | splash10-0006-9100000000-a6372c939a9cb283f774 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-O-Methyluridine 10V, Positive-QTOF | splash10-0400-0910000000-90907a6ba444cc94d805 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-O-Methyluridine 20V, Positive-QTOF | splash10-03di-5900000000-dbfce876c5243b99fa59 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2'-O-Methyluridine 40V, Positive-QTOF | splash10-0296-9300000000-d997d0b3fefede5e7b64 | 2021-09-21 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|