| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-10 06:09:23 UTC |
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| Updated at | 2022-09-10 06:09:24 UTC |
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| NP-MRD ID | NP0296526 |
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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-{[(2e)-5-[(1s,4ar,5s,7r,8ar)-7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-3-methylpent-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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| Description | (2R,3R,4S,5S,6R)-2-{[(2E)-5-[(1S,4aR,5S,7R,8aR)-7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol 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-{[(2e)-5-[(1s,4ar,5s,7r,8ar)-7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]-3-methylpent-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Viburnum suspensum. Based on a literature review very few articles have been published on (2R,3R,4S,5S,6R)-2-{[(2E)-5-[(1S,4aR,5S,7R,8aR)-7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol. |
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| Structure | C\C(CC[C@H]1C(=C)CC[C@H]2[C@@](C)(CO)C[C@H](O)C[C@]12C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C26H44O8/c1-15(9-10-33-24-23(32)22(31)21(30)19(13-27)34-24)5-7-18-16(2)6-8-20-25(3,14-28)11-17(29)12-26(18,20)4/h9,17-24,27-32H,2,5-8,10-14H2,1,3-4H3/b15-9+/t17-,18-,19+,20-,21+,22-,23+,24+,25+,26+/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C26H44O8 |
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| Average Mass | 484.6300 Da |
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| Monoisotopic Mass | 484.30362 Da |
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| IUPAC Name | (2R,3R,4S,5S,6R)-2-{[(2E)-5-[(1S,4aR,5S,7R,8aR)-7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
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| Traditional Name | (2R,3R,4S,5S,6R)-2-{[(2E)-5-[(1S,4aR,5S,7R,8aR)-7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-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(CC[C@H]1C(=C)CC[C@H]2[C@@](C)(CO)C[C@H](O)C[C@]12C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
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| InChI Identifier | InChI=1S/C26H44O8/c1-15(9-10-33-24-23(32)22(31)21(30)19(13-27)34-24)5-7-18-16(2)6-8-20-25(3,14-28)11-17(29)12-26(18,20)4/h9,17-24,27-32H,2,5-8,10-14H2,1,3-4H3/b15-9+/t17-,18-,19+,20-,21+,22-,23+,24+,25+,26+/m0/s1 |
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| InChI Key | TWBLTOZCSRJGJE-QEWXGYKTSA-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
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Alkyl glycoside
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Fatty acyl
- Monosaccharide
- Oxane
- Cyclic alcohol
- Secondary alcohol
- Polyol
- Organoheterocyclic compound
- Acetal
- Oxacycle
- Primary alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Alcohol
- Organooxygen 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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