Record Information |
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Version | 1.0 |
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Created at | 2021-01-05 21:44:37 UTC |
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Updated at | 2021-07-15 17:11:28 UTC |
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NP-MRD ID | NP0012330 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Ruthmycin |
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Provided By | NPAtlas![NPAtlas Logo](/attributions/npatlas_logo_square_small.png) |
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Description | 2-[(1R,9R,12R,14R)-4,9-dihydroxy-2,16-dioxo-14-propyl-13-oxatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]Heptadeca-3(8),4,6,10-tetraen-12-yl]acetic acid belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. Ruthmycin is found in Streptomyces sp. RM-4-15. It was first documented in 2014 (PMID: 24341358). Based on a literature review very few articles have been published on 2-[(1R,9R,12R,14R)-4,9-dihydroxy-2,16-dioxo-14-propyl-13-oxatetracyclo[7.5.3.0¹,¹⁰.0³,⁸]Heptadeca-3(8),4,6,10-tetraen-12-yl]acetic acid. |
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Structure | [H]OC(=O)C([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])[C@]23C(=O)C4=C(O[H])C([H])=C([H])C([H])=C4[C@](O[H])(C2=C1[H])C([H])([H])C(=O)C3([H])[H] InChI=1S/C21H22O7/c1-2-4-16-20-9-11(22)10-21(27,15(20)7-12(28-16)8-17(24)25)13-5-3-6-14(23)18(13)19(20)26/h3,5-7,12,16,23,27H,2,4,8-10H2,1H3,(H,24,25)/t12-,16+,20+,21-/m0/s1 |
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Synonyms | Value | Source |
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2-[(1R,9R,12R,14R)-4,9-Dihydroxy-2,16-dioxo-14-propyl-13-oxatetracyclo[7.5.3.0,.0,]heptadeca-3(8),4,6,10-tetraen-12-yl]acetate | Generator |
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Chemical Formula | C21H22O7 |
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Average Mass | 386.4000 Da |
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Monoisotopic Mass | 386.13655 Da |
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IUPAC Name | 2-[(1R,9S,12R,14R)-4,9-dihydroxy-2,16-dioxo-14-propyl-13-oxatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3(8),4,6,10-tetraen-12-yl]acetic acid |
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Traditional Name | [(1R,9S,12R,14R)-4,9-dihydroxy-2,16-dioxo-14-propyl-13-oxatetracyclo[7.5.3.0^{1,10}.0^{3,8}]heptadeca-3(8),4,6,10-tetraen-12-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC[C@H]1O[C@H](CC(O)=O)C=C2[C@@]3(O)CC(=O)C[C@]12C(=O)C1=C3C=CC=C1O |
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InChI Identifier | InChI=1S/C21H22O7/c1-2-4-16-20-9-11(22)10-21(27,15(20)7-12(28-16)8-17(24)25)13-5-3-6-14(23)18(13)19(20)26/h3,5-7,12,16,23,27H,2,4,8-10H2,1H3,(H,24,25)/t12-,16+,20+,21-/m0/s1 |
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InChI Key | NUSPYTZPFANSTB-UKZSNMSTSA-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 naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Naphthopyrans |
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Sub Class | Naphthopyranones |
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Direct Parent | Naphthopyranones |
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Alternative Parents | |
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Substituents | - Naphthopyranone
- Naphthalene
- Tetralin
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Pyran
- Benzenoid
- Cyclic alcohol
- Tertiary alcohol
- Vinylogous acid
- Ketone
- Cyclic ketone
- Oxacycle
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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