| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 18:53:37 UTC |
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| Updated at | 2022-09-09 18:53:37 UTC |
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| NP-MRD ID | NP0288945 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}oxane-3,4,5-triol |
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| Description | 2-({[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methoxy}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. 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-hexahydro-2h-naphthalen-1-yl]methoxy}oxane-3,4,5-triol is found in Rubus niveus. 2-({[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methoxy}oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | CC(CCC1C(=C)CCC2C(C)(COC3OC(COC4OC(CO)C(O)C4O)C(O)C(O)C3O)C(O)CCC12C)=CCO InChI=1S/C31H52O12/c1-16(10-12-32)5-7-18-17(2)6-8-21-30(18,3)11-9-22(34)31(21,4)15-41-29-27(39)25(37)24(36)20(43-29)14-40-28-26(38)23(35)19(13-33)42-28/h10,18-29,32-39H,2,5-9,11-15H2,1,3-4H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C31H52O12 |
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| Average Mass | 616.7450 Da |
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| Monoisotopic Mass | 616.34588 Da |
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| IUPAC Name | 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methoxy}oxane-3,4,5-triol |
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| Traditional Name | 2-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[2-hydroxy-5-(5-hydroxy-3-methylpent-3-en-1-yl)-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalen-1-yl]methoxy}oxane-3,4,5-triol |
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| CAS Registry Number | Not Available |
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| SMILES | CC(CCC1C(=C)CCC2C(C)(COC3OC(COC4OC(CO)C(O)C4O)C(O)C(O)C3O)C(O)CCC12C)=CCO |
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| InChI Identifier | InChI=1S/C31H52O12/c1-16(10-12-32)5-7-18-17(2)6-8-21-30(18,3)11-9-22(34)31(21,4)15-41-29-27(39)25(37)24(36)20(43-29)14-40-28-26(38)23(35)19(13-33)42-28/h10,18-29,32-39H,2,5-9,11-15H2,1,3-4H3 |
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| InChI Key | SAIOSKKYQVZFSU-UHFFFAOYSA-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
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Fatty alcohol
- Oxane
- Fatty acyl
- Tetrahydrofuran
- Cyclic alcohol
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Polyol
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Primary alcohol
- 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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