Record Information |
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Version | 1.0 |
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Created at | 2021-01-06 06:40:52 UTC |
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Updated at | 2021-07-15 17:36:21 UTC |
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NP-MRD ID | NP0021433 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | α-Methyldethiobiotin |
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Provided By | NPAtlas |
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Description | 6-(2-Hydroxy-4-methyl-4,5-dihydro-1H-imidazol-5-yl)-2-methylhexanoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. α-Methyldethiobiotin is found in Streptomyces lydicus. It was first documented in 1972 (PMID: 4680803). Based on a literature review very few articles have been published on 6-(2-hydroxy-4-methyl-4,5-dihydro-1H-imidazol-5-yl)-2-methylhexanoic acid. |
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Structure | [H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)N([H])[C@]1([H])C([H])([H])[H] InChI=1S/C11H20N2O3/c1-7(10(14)15)5-3-4-6-9-8(2)12-11(16)13-9/h7-9H,3-6H2,1-2H3,(H,14,15)(H2,12,13,16)/t7-,8-,9-/m1/s1 |
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Synonyms | Value | Source |
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6-(2-Hydroxy-4-methyl-4,5-dihydro-1H-imidazol-5-yl)-2-methylhexanoate | Generator | alpha-Methyldethiobiotin | MeSH |
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Chemical Formula | C11H20N2O3 |
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Average Mass | 228.2920 Da |
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Monoisotopic Mass | 228.14739 Da |
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IUPAC Name | (2R)-2-methyl-6-[(4R,5R)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid |
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Traditional Name | (2R)-2-methyl-6-[(4R,5R)-5-methyl-2-oxoimidazolidin-4-yl]hexanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(CCCCC1NC(=O)NC1C)C(O)=O |
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InChI Identifier | InChI=1S/C11H20N2O3/c1-7(10(14)15)5-3-4-6-9-8(2)12-11(16)13-9/h7-9H,3-6H2,1-2H3,(H,14,15)(H2,12,13,16) |
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InChI Key | DSLSWBIYQALLJM-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acids and conjugates |
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Direct Parent | Medium-chain fatty acids |
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Alternative Parents | |
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Substituents | - Medium-chain fatty acid
- Amino fatty acid
- Branched fatty acid
- Heterocyclic fatty acid
- Methyl-branched fatty acid
- Imidazolidinone
- Imidazolidine
- Carbonic acid derivative
- Urea
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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