| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 06:36:24 UTC |
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| Updated at | 2022-04-28 06:36:24 UTC |
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| NP-MRD ID | NP0061914 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Phoslactomycin A |
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| Description | {[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-1-[(2S,3S)-3-ethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-3,6-dihydroxy-10-[(1R,3S)-3-[(2-methylpropanoyl)oxy]cyclohexyl]deca-1,7,9-trien-4-yl]oxy}phosphonic acid belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. Phoslactomycin A is found in Streptomyces nigrescens SC-273. Based on a literature review very few articles have been published on {[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-1-[(2S,3S)-3-ethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-3,6-dihydroxy-10-[(1R,3S)-3-[(2-methylpropanoyl)oxy]cyclohexyl]deca-1,7,9-trien-4-yl]oxy}phosphonic acid. |
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| Structure | CC[C@H]1C=CC(=O)O[C@H]1\C=C\[C@](O)(CCN)[C@@H](C[C@@H](O)\C=C/C=C\[C@@H]1CCC[C@@H](C1)OC(=O)C(C)C)OP(O)(O)=O InChI=1S/C29H46NO10P/c1-4-22-12-13-27(32)39-25(22)14-15-29(34,16-17-30)26(40-41(35,36)37)19-23(31)10-6-5-8-21-9-7-11-24(18-21)38-28(33)20(2)3/h5-6,8,10,12-15,20-26,31,34H,4,7,9,11,16-19,30H2,1-3H3,(H2,35,36,37)/b8-5-,10-6-,15-14+/t21-,22+,23+,24+,25+,26-,29+/m1/s1 |
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| Synonyms | | Value | Source |
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| {[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-1-[(2S,3S)-3-ethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-3,6-dihydroxy-10-[(1R,3S)-3-[(2-methylpropanoyl)oxy]cyclohexyl]deca-1,7,9-trien-4-yl]oxy}phosphonate | Generator |
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| Chemical Formula | C29H46NO10P |
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| Average Mass | 599.6580 Da |
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| Monoisotopic Mass | 599.28593 Da |
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| IUPAC Name | {[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-1-[(2S,3S)-3-ethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-3,6-dihydroxy-10-[(1R,3S)-3-[(2-methylpropanoyl)oxy]cyclohexyl]deca-1,7,9-trien-4-yl]oxy}phosphonic acid |
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| Traditional Name | [(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxy-10-[(1R,3S)-3-[(2-methylpropanoyl)oxy]cyclohexyl]deca-1,7,9-trien-4-yl]oxyphosphonic acid |
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| CAS Registry Number | Not Available |
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| SMILES | CC[C@H]1C=CC(=O)O[C@H]1\C=C\[C@](O)(CCN)[C@@H](C[C@@H](O)\C=C/C=C\[C@@H]1CCC[C@@H](C1)OC(=O)C(C)C)OP(O)(O)=O |
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| InChI Identifier | InChI=1S/C29H46NO10P/c1-4-22-12-13-27(32)39-25(22)14-15-29(34,16-17-30)26(40-41(35,36)37)19-23(31)10-6-5-8-21-9-7-11-24(18-21)38-28(33)20(2)3/h5-6,8,10,12-15,20-26,31,34H,4,7,9,11,16-19,30H2,1-3H3,(H2,35,36,37)/b8-5-,10-6-,15-14+/t21-,22+,23+,24+,25+,26-,29+/m1/s1 |
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| InChI Key | LOAKADZNOAGFPM-DCUAGDHESA-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 | | Species Name | Source | Reference |
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| Streptomyces nigrescens SC-273 | Bacteria | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyrans |
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| Sub Class | Pyranones and derivatives |
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| Direct Parent | Dihydropyranones |
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| Alternative Parents | |
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| Substituents | - Dihydropyranone
- Monoalkyl phosphate
- Dicarboxylic acid or derivatives
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Alkyl phosphate
- 1,3-aminoalcohol
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Amino acid or derivatives
- Carboxylic acid ester
- Lactone
- Secondary alcohol
- Carboxylic acid derivative
- Oxacycle
- Organonitrogen compound
- Hydrocarbon derivative
- Primary aliphatic amine
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organic nitrogen compound
- Organooxygen compound
- Primary amine
- Amine
- 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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