Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 21:50:10 UTC |
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Updated at | 2022-09-07 21:50:11 UTC |
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NP-MRD ID | NP0256871 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-[(2r,12s)-2-(acetyloxy)-12-hydroxytridecyl]-4,6-dihydroxybenzoic acid |
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Description | ZINC15117864 belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. 2-[(2r,12s)-2-(acetyloxy)-12-hydroxytridecyl]-4,6-dihydroxybenzoic acid is found in Ononis viscosa. Based on a literature review very few articles have been published on ZINC15117864. |
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Structure | C[C@H](O)CCCCCCCCC[C@H](CC1=CC(O)=CC(O)=C1C(O)=O)OC(C)=O InChI=1S/C22H34O7/c1-15(23)10-8-6-4-3-5-7-9-11-19(29-16(2)24)13-17-12-18(25)14-20(26)21(17)22(27)28/h12,14-15,19,23,25-26H,3-11,13H2,1-2H3,(H,27,28)/t15-,19+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H34O7 |
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Average Mass | 410.5070 Da |
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Monoisotopic Mass | 410.23045 Da |
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IUPAC Name | 2-[(2R,12S)-2-(acetyloxy)-12-hydroxytridecyl]-4,6-dihydroxybenzoic acid |
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Traditional Name | 2-[(2R,12S)-2-(acetyloxy)-12-hydroxytridecyl]-4,6-dihydroxybenzoic acid |
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CAS Registry Number | Not Available |
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SMILES | C[C@H](O)CCCCCCCCC[C@H](CC1=CC(O)=CC(O)=C1C(O)=O)OC(C)=O |
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InChI Identifier | InChI=1S/C22H34O7/c1-15(23)10-8-6-4-3-5-7-9-11-19(29-16(2)24)13-17-12-18(25)14-20(26)21(17)22(27)28/h12,14-15,19,23,25-26H,3-11,13H2,1-2H3,(H,27,28)/t15-,19+/m0/s1 |
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InChI Key | NDPYMEUORCDDDL-HNAYVOBHSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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 long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 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 alcohols |
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Direct Parent | Long-chain fatty alcohols |
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Alternative Parents | |
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Substituents | - Long chain fatty alcohol
- Fatty alcohol ester
- Dihydroxybenzoic acid
- Hydroxybenzoic acid
- Salicylic acid
- Salicylic acid or derivatives
- Benzoic acid or derivatives
- Benzoic acid
- Benzoyl
- Resorcinol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Benzenoid
- Vinylogous acid
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid
- Carboxylic acid derivative
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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