Record Information |
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Version | 2.0 |
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Created at | 2023-06-21 04:05:24 UTC |
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Updated at | 2024-09-03 04:16:31 UTC |
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NP-MRD ID | NP0331689 |
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Natural Product DOI | https://doi.org/10.57994/0696 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Illiciumphenolicacid B |
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Description | Illiciumphenolicacid B belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Illiciumphenolicacid B was first documented in 2024 (PMID: 37265095). Based on a literature review very few articles have been published on Illiciumphenolicacid B. |
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Structure | COC(=O)C1=CC=C(O[C@H]2O[C@@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C=C1 InChI=1S/C20H28O12/c1-8-12(21)14(23)16(25)19(30-8)29-7-11-13(22)15(24)17(26)20(32-11)31-10-5-3-9(4-6-10)18(27)28-2/h3-6,8,11-17,19-26H,7H2,1-2H3/t8-,11-,12-,13-,14+,15+,16+,17-,19+,20-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H28O12 |
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Average Mass | 460.4320 Da |
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Monoisotopic Mass | 460.15808 Da |
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IUPAC Name | methyl 4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate |
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Traditional Name | methyl 4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}benzoate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=CC=C(O[C@H]2O[C@@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)C=C1 |
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InChI Identifier | InChI=1S/C20H28O12/c1-8-12(21)14(23)16(25)19(30-8)29-7-11-13(22)15(24)17(26)20(32-11)31-10-5-3-9(4-6-10)18(27)28-2/h3-6,8,11-17,19-26H,7H2,1-2H3/t8-,11-,12-,13-,14+,15+,16+,17-,19+,20-/m0/s1 |
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InChI Key | WKMXVUCNQHFWPW-KCBZIPGKSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | lihaibo1985124@sina.com | Not Available | Not Available | 2023-06-21 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | lihaibo1985124@sina.com | Not Available | Not Available | 2023-06-21 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | lihaibo1985124@sina.com | Not Available | Not Available | 2023-06-21 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | lihaibo1985124@sina.com | Not Available | Not Available | 2023-06-21 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental) | lihaibo1985124@sina.com | Not Available | Not Available | 2023-06-21 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | lihaibo1985124@sina.com | Not Available | Not Available | 2023-06-21 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. These are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. |
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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 acyl glycosides |
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Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
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Alternative Parents | |
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Substituents | - Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Benzoate ester
- Benzoic acid or derivatives
- Phenoxy compound
- Phenol ether
- Benzoyl
- Fatty acid ester
- Benzenoid
- Oxane
- Monosaccharide
- Monocyclic benzene moiety
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic 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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