Record Information |
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Version | 2.0 |
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Created at | 2022-09-02 11:33:52 UTC |
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Updated at | 2022-09-02 11:33:53 UTC |
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NP-MRD ID | NP0154618 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(2r,3r,4s,5r,6s)-6-{[(1s,4as,6s,7r,7as)-6-(acetyloxy)-4-formyl-7-hydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate |
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Description | [(2R,3R,4S,5R,6S)-6-{[(1S,4aS,6S,7R,7aS)-6-(acetyloxy)-4-formyl-7-hydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. [(2r,3r,4s,5r,6s)-6-{[(1s,4as,6s,7r,7as)-6-(acetyloxy)-4-formyl-7-hydroxy-7-methyl-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate is found in Campsis grandiflora. Based on a literature review very few articles have been published on [(2R,3R,4S,5R,6S)-6-{[(1S,4aS,6S,7R,7aS)-6-(acetyloxy)-4-formyl-7-hydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate. |
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Structure | CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C=O)[C@H]3C[C@H](OC(C)=O)[C@](C)(O)[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O InChI=1S/C26H34O15/c1-11(28)34-10-18-21(37-13(3)30)22(38-14(4)31)23(39-15(5)32)25(40-18)41-24-20-17(16(8-27)9-35-24)7-19(26(20,6)33)36-12(2)29/h8-9,17-25,33H,7,10H2,1-6H3/t17-,18-,19+,20-,21-,22+,23-,24+,25+,26+/m1/s1 |
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Synonyms | Value | Source |
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[(2R,3R,4S,5R,6S)-6-{[(1S,4as,6S,7R,7as)-6-(acetyloxy)-4-formyl-7-hydroxy-7-methyl-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-1-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetic acid | Generator |
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Chemical Formula | C26H34O15 |
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Average Mass | 586.5430 Da |
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Monoisotopic Mass | 586.18977 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C=O)[C@H]3C[C@H](OC(C)=O)[C@](C)(O)[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
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InChI Identifier | InChI=1S/C26H34O15/c1-11(28)34-10-18-21(37-13(3)30)22(38-14(4)31)23(39-15(5)32)25(40-18)41-24-20-17(16(8-27)9-35-24)7-19(26(20,6)33)36-12(2)29/h8-9,17-25,33H,7,10H2,1-6H3/t17-,18-,19+,20-,21-,22+,23-,24+,25+,26+/m1/s1 |
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InChI Key | QTUVOXCKBFYKTE-YQWDYXRPSA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene glycosides |
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Direct Parent | Iridoid O-glycosides |
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Alternative Parents | |
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Substituents | - Iridoid o-glycoside
- Pentacarboxylic acid or derivatives
- Glycosyl compound
- Iridoid-skeleton
- O-glycosyl compound
- Bicyclic monoterpenoid
- Monoterpenoid
- Monosaccharide
- Oxane
- Cyclic alcohol
- Vinylogous ester
- Tertiary alcohol
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Alcohol
- Organooxygen compound
- Aldehyde
- 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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