Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 06:07:01 UTC |
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Updated at | 2021-07-15 17:00:46 UTC |
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NP-MRD ID | NP0008556 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Indoxamycin A |
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Provided By | NPAtlas |
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Description | (2E)-3-[(1S,3R,4R,7R,8R,11S)-3-[(2Z)-but-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.0⁴,¹¹]Undeca-5,9-dien-8-yl]prop-2-enoic acid belongs to the class of organic compounds known as oxolanes. These are organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms. Indoxamycin A is found in Streptomyces sp. It was first documented in 2009 (PMID: 19572603). Based on a literature review very few articles have been published on (2E)-3-[(1S,3R,4R,7R,8R,11S)-3-[(2Z)-but-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.0⁴,¹¹]Undeca-5,9-dien-8-yl]prop-2-enoic acid. |
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Structure | [H]OC(=O)C(\[H])=C(/[H])[C@@]1(C([H])=C(C([H])([H])[H])[C@]2([H])O[C@]([H])(C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])[C@@]3(C([H])=C(C([H])([H])[H])[C@@]1([H])[C@]23C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] InChI=1S/C22H30O3/c1-8-13(2)18-21(6)12-14(3)17-20(5,10-9-16(23)24)11-15(4)19(25-18)22(17,21)7/h8-12,17-19H,1-7H3,(H,23,24)/b10-9+,13-8-/t17-,18-,19+,20-,21+,22-/m1/s1 |
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Synonyms | Value | Source |
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(2E)-3-[(1S,3R,4R,7R,8R,11S)-3-[(2Z)-But-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.0,]undeca-5,9-dien-8-yl]prop-2-enoate | Generator |
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Chemical Formula | C22H30O3 |
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Average Mass | 342.4790 Da |
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Monoisotopic Mass | 342.21949 Da |
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IUPAC Name | (2E)-3-[(1S,3R,4R,7R,8R,11S)-3-[(2Z)-but-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.0^{4,11}]undeca-5,9-dien-8-yl]prop-2-enoic acid |
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Traditional Name | (2E)-3-[(1S,3R,4R,7R,8R,11S)-3-[(2Z)-but-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.0^{4,11}]undeca-5,9-dien-8-yl]prop-2-enoic acid |
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CAS Registry Number | Not Available |
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SMILES | C\C=C(\C)[C@H]1O[C@H]2C(C)=C[C@@](C)(\C=C\C(O)=O)[C@H]3C(C)=C[C@]1(C)[C@@]23C |
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InChI Identifier | InChI=1S/C22H30O3/c1-8-13(2)18-21(6)12-14(3)17-20(5,10-9-16(23)24)11-15(4)19(25-18)22(17,21)7/h8-12,17-19H,1-7H3,(H,23,24)/b10-9+,13-8-/t17-,18-,19+,20-,21+,22-/m1/s1 |
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InChI Key | GNTZLKVQQONGDC-KVCWVVKNSA-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 oxolanes. These are organic compounds containing an oxolane (tetrahydrofuran) ring, which is a saturated aliphatic five-member ring containing one oxygen and five carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Oxolanes |
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Sub Class | Not Available |
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Direct Parent | Oxolanes |
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Alternative Parents | |
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Substituents | - Oxolane
- Oxacycle
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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