Record Information |
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Version | 1.0 |
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Created at | 2022-09-10 14:30:56 UTC |
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Updated at | 2022-09-10 14:30:57 UTC |
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NP-MRD ID | NP0301506 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-[(2-{[12,21-dimethyl-20-(2-methylprop-1-en-1-yl)-18,23-dioxahexacyclo[17.3.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁶,²²]tricos-6-en-9-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol |
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Description | 2-[(2-{[12,21-Dimethyl-20-(2-methylprop-1-en-1-yl)-18,23-dioxahexacyclo[17.3.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁶,²²]Tricos-6-en-9-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. 2-[(2-{[12,21-dimethyl-20-(2-methylprop-1-en-1-yl)-18,23-dioxahexacyclo[17.3.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁶,²²]tricos-6-en-9-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol is found in Ornithogalum candicans. 2-[(2-{[12,21-Dimethyl-20-(2-methylprop-1-en-1-yl)-18,23-dioxahexacyclo[17.3.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁶,²²]Tricos-6-en-9-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C4CCC56COC7OC(CC5C4CC=C3C2)C6C(C)C7C=C(C)C)C(O)C(O)C1O InChI=1S/C39H60O12/c1-17(2)12-23-18(3)28-26-14-25-22-7-6-20-13-21(8-10-38(20,5)24(22)9-11-39(25,28)16-46-35(23)49-26)48-37-34(32(44)30(42)27(15-40)50-37)51-36-33(45)31(43)29(41)19(4)47-36/h6,12,18-19,21-37,40-45H,7-11,13-16H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C39H60O12 |
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Average Mass | 720.8970 Da |
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Monoisotopic Mass | 720.40848 Da |
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IUPAC Name | 2-[(2-{[12,21-dimethyl-20-(2-methylprop-1-en-1-yl)-18,23-dioxahexacyclo[17.3.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁶,²²]tricos-6-en-9-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol |
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Traditional Name | 2-[(2-{[12,21-dimethyl-20-(2-methylprop-1-en-1-yl)-18,23-dioxahexacyclo[17.3.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁶,²²]tricos-6-en-9-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol |
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CAS Registry Number | Not Available |
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SMILES | CC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C4CCC56COC7OC(CC5C4CC=C3C2)C6C(C)C7C=C(C)C)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C39H60O12/c1-17(2)12-23-18(3)28-26-14-25-22-7-6-20-13-21(8-10-38(20,5)24(22)9-11-39(25,28)16-46-35(23)49-26)48-37-34(32(44)30(42)27(15-40)50-37)51-36-33(45)31(43)29(41)19(4)47-36/h6,12,18-19,21-37,40-45H,7-11,13-16H2,1-5H3 |
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InChI Key | JQQUVDBJJPYFDT-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 steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Steroidal glycosides |
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Direct Parent | Steroidal glycosides |
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Alternative Parents | |
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Substituents | - Diterpene glycoside
- Steroidal glycoside
- Diterpenoid
- Terpene glycoside
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Oxepane
- 1,3-dioxepane
- Dioxepane
- Oxane
- Secondary alcohol
- Polyol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- 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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