Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 06:55:50 UTC |
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Updated at | 2022-09-03 06:55:51 UTC |
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NP-MRD ID | NP0170697 |
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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,4s,4ar,6s,8ar)-4,6-dihydroxy-5,5,8a-trimethyl-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,4S,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-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,4s,4ar,6s,8ar)-4,6-dihydroxy-5,5,8a-trimethyl-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. It was first documented in 2022 (PMID: 36057450). Based on a literature review a significant number of articles have been published on (2R,3R,4S,5S,6R)-2-{[(2E)-5-[(1S,4S,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (PMID: 36057449) (PMID: 36057448) (PMID: 36057447) (PMID: 36057446). |
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Structure | C\C(CC[C@H]1C(=C)C[C@H](O)[C@H]2C(C)(C)[C@@H](O)CC[C@]12C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C26H44O8/c1-14(9-11-33-24-22(32)21(31)20(30)18(13-27)34-24)6-7-16-15(2)12-17(28)23-25(3,4)19(29)8-10-26(16,23)5/h9,16-24,27-32H,2,6-8,10-13H2,1,3-5H3/b14-9+/t16-,17-,18+,19-,20+,21-,22+,23-,24+,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,4S,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-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,4S,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-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)C[C@H](O)[C@H]2C(C)(C)[C@@H](O)CC[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/c1-14(9-11-33-24-22(32)21(31)20(30)18(13-27)34-24)6-7-16-15(2)12-17(28)23-25(3,4)19(29)8-10-26(16,23)5/h9,16-24,27-32H,2,6-8,10-13H2,1,3-5H3/b14-9+/t16-,17-,18+,19-,20+,21-,22+,23-,24+,26+/m0/s1 |
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InChI Key | HSJDGXKCKCJZSZ-YJIBOMTCSA-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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