Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:33:17 UTC |
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Updated at | 2022-09-07 20:33:18 UTC |
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NP-MRD ID | NP0255897 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,3r,4s,5s,6r)-2-{[(2s,4as,5r,6r,8ar)-6-hydroxy-5-[(3r)-3-hydroxy-3-methylpent-4-en-1-yl]-1,1,4a,6-tetramethyl-hexahydro-2h-naphthalen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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Description | (13R)-3beta-(beta-D-Glucopyranosyloxy)labdan-14-ene-8,13-diol belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (2r,3r,4s,5s,6r)-2-{[(2s,4as,5r,6r,8ar)-6-hydroxy-5-[(3r)-3-hydroxy-3-methylpent-4-en-1-yl]-1,1,4a,6-tetramethyl-hexahydro-2h-naphthalen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Sagittaria trifolia. Based on a literature review very few articles have been published on (13R)-3beta-(beta-D-Glucopyranosyloxy)labdan-14-ene-8,13-diol. |
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Structure | C[C@@](O)(CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)[C@H](CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C InChI=1S/C26H46O8/c1-7-24(4,31)11-8-17-25(5)12-10-18(23(2,3)16(25)9-13-26(17,6)32)34-22-21(30)20(29)19(28)15(14-27)33-22/h7,15-22,27-32H,1,8-14H2,2-6H3/t15-,16+,17-,18+,19-,20+,21-,22+,24+,25+,26-/m1/s1 |
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Synonyms | Value | Source |
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(13R)-3b-(b-D-Glucopyranosyloxy)labdan-14-ene-8,13-diol | Generator | (13R)-3Β-(β-D-glucopyranosyloxy)labdan-14-ene-8,13-diol | Generator |
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Chemical Formula | C26H46O8 |
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Average Mass | 486.6460 Da |
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Monoisotopic Mass | 486.31927 Da |
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IUPAC Name | (2R,3R,4S,5S,6R)-2-{[(2S,4aS,5R,6R,8aR)-6-hydroxy-5-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-1,1,4a,6-tetramethyl-decahydronaphthalen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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Traditional Name | (2R,3R,4S,5S,6R)-2-{[(2S,4aS,5R,6R,8aR)-6-hydroxy-5-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-1,1,4a,6-tetramethyl-hexahydro-2H-naphthalen-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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CAS Registry Number | Not Available |
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SMILES | C[C@@](O)(CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)[C@H](CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C |
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InChI Identifier | InChI=1S/C26H46O8/c1-7-24(4,31)11-8-17-25(5)12-10-18(23(2,3)16(25)9-13-26(17,6)32)34-22-21(30)20(29)19(28)15(14-27)33-22/h7,15-22,27-32H,1,8-14H2,2-6H3/t15-,16+,17-,18+,19-,20+,21-,22+,24+,25+,26-/m1/s1 |
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InChI Key | JTXFLAZGQLOXQD-HKCJKQQASA-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 diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. |
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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 | Diterpene glycosides |
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Alternative Parents | |
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Substituents | - Diterpene glycoside
- Labdane diterpenoid
- Diterpenoid
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Oxane
- Monosaccharide
- Cyclic alcohol
- Tertiary alcohol
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- Acetal
- Oxacycle
- Primary alcohol
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- 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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