| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 14:55:03 UTC |
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| Updated at | 2022-04-28 14:55:03 UTC |
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| NP-MRD ID | NP0069551 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | AM4299A |
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| Description | (2R,3R)-3-{[(1S,2R)-1-[(5-hydroxypentyl)-C-hydroxycarbonimidoyl]-2-methylbutyl]-C-hydroxycarbonimidoyl}oxirane-2-carboxylic acid belongs to the class of organic compounds known as oxirane carboxylic acids. Oxirane carboxylic acids are compounds containing an oxirane ring bearing a carboxylic acid group. AM4299A is found in Chromelosporium fulvum. Based on a literature review very few articles have been published on (2R,3R)-3-{[(1S,2R)-1-[(5-hydroxypentyl)-C-hydroxycarbonimidoyl]-2-methylbutyl]-C-hydroxycarbonimidoyl}oxirane-2-carboxylic acid. |
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| Structure | CC[C@@H](C)[C@H](NC(=O)[C@@H]1O[C@H]1C(O)=O)C(=O)NCCCCCO InChI=1S/C15H26N2O6/c1-3-9(2)10(13(19)16-7-5-4-6-8-18)17-14(20)11-12(23-11)15(21)22/h9-12,18H,3-8H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,11-,12-/m1/s1 |
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| Synonyms | | Value | Source |
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| (2R,3R)-3-{[(1S,2R)-1-[(5-hydroxypentyl)-C-hydroxycarbonimidoyl]-2-methylbutyl]-C-hydroxycarbonimidoyl}oxirane-2-carboxylate | Generator |
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| Chemical Formula | C15H26N2O6 |
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| Average Mass | 330.3810 Da |
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| Monoisotopic Mass | 330.17909 Da |
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| IUPAC Name | (2R,3R)-3-{[(1S,2R)-1-[(5-hydroxypentyl)carbamoyl]-2-methylbutyl]carbamoyl}oxirane-2-carboxylic acid |
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| Traditional Name | (2R,3R)-3-{[(1S,2R)-1-[(5-hydroxypentyl)carbamoyl]-2-methylbutyl]carbamoyl}oxirane-2-carboxylic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CC[C@@H](C)[C@H](NC(=O)[C@@H]1O[C@H]1C(O)=O)C(=O)NCCCCCO |
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| InChI Identifier | InChI=1S/C15H26N2O6/c1-3-9(2)10(13(19)16-7-5-4-6-8-18)17-14(20)11-12(23-11)15(21)22/h9-12,18H,3-8H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)/t9-,10+,11-,12-/m1/s1 |
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| InChI Key | UXEHIKKXIDMNCD-WRWGMCAJSA-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 oxirane carboxylic acids. Oxirane carboxylic acids are compounds containing an oxirane ring bearing a carboxylic acid group. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Epoxides |
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| Sub Class | Oxirane carboxylic acids and derivatives |
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| Direct Parent | Oxirane carboxylic acids |
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| Alternative Parents | |
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| Substituents | - Oxirane carboxylic acid
- Oxacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Carboximidic acid derivative
- Carboximidic acid
- Alkanolamine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- 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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