Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 15:21:52 UTC |
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Updated at | 2022-09-10 15:21:52 UTC |
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NP-MRD ID | NP0302046 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1r,3s)-4a,9,10a-trihydroxy-5-(hydroxymethyl)-10-oxo-1-propyl-1h,3h,4h,5h-naphtho[2,3-c]pyran-3-yl]acetic acid |
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Description | 2-[(1R,3S)-4a,9,10a-trihydroxy-5-(hydroxymethyl)-10-oxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetic acid belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. Based on a literature review very few articles have been published on 2-[(1R,3S)-4a,9,10a-trihydroxy-5-(hydroxymethyl)-10-oxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetic acid. |
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Structure | CCC[C@H]1O[C@H](CC(O)=O)CC2(O)C(CO)C3=CC=CC(O)=C3C(=O)C12O InChI=1S/C19H24O8/c1-2-4-14-19(26)17(24)16-11(5-3-6-13(16)21)12(9-20)18(19,25)8-10(27-14)7-15(22)23/h3,5-6,10,12,14,20-21,25-26H,2,4,7-9H2,1H3,(H,22,23)/t10-,12?,14-,18?,19?/m1/s1 |
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Synonyms | Value | Source |
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2-[(1R,3S)-4a,9,10a-Trihydroxy-5-(hydroxymethyl)-10-oxo-1-propyl-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]acetate | Generator |
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Chemical Formula | C19H24O8 |
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Average Mass | 380.3930 Da |
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Monoisotopic Mass | 380.14712 Da |
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IUPAC Name | 2-[(1R,3S)-4a,9,10a-trihydroxy-5-(hydroxymethyl)-10-oxo-1-propyl-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]acetic acid |
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Traditional Name | [(1R,3S)-4a,9,10a-trihydroxy-5-(hydroxymethyl)-10-oxo-1-propyl-1H,3H,4H,5H-naphtho[2,3-c]pyran-3-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)CC2(O)C(CO)C3=CC=CC(O)=C3C(=O)C12O |
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InChI Identifier | InChI=1S/C19H24O8/c1-2-4-14-19(26)17(24)16-11(5-3-6-13(16)21)12(9-20)18(19,25)8-10(27-14)7-15(22)23/h3,5-6,10,12,14,20-21,25-26H,2,4,7-9H2,1H3,(H,22,23)/t10-,12?,14-,18?,19?/m1/s1 |
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InChI Key | ZOGSLPLAVARIJR-INJLPQAISA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthopyranone glycosides. Naphthopyranone glycosides are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety. |
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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 | Naphthopyranone glycosides |
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Alternative Parents | |
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Substituents | - Naphthopyranone glycoside
- Glycosyl compound
- C-glycosyl compound
- Tetralin
- Naphthalene
- Aryl alkyl ketone
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Benzenoid
- Pyran
- Oxane
- Monosaccharide
- Vinylogous acid
- Tertiary alcohol
- Ketone
- Oxacycle
- Polyol
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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