Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 17:14:24 UTC |
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Updated at | 2022-09-03 17:14:24 UTC |
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NP-MRD ID | NP0179107 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | hydroxy(2-hydroxy-6-{[2-(5'-{6-hydroxy-4-[(5-methoxy-6-methyloxan-2-yl)oxy]-3,5,6-trimethyloxan-2-yl}-[2,2'-bioxolan]-5-yl)-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4,5-dimethoxy-3,5-dimethyloxan-2-yl)acetic acid |
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Description | 144425-71-8 Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. Based on a literature review very few articles have been published on 144425-71-8. |
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Structure | COC1CCC(OC2C(C)C(OC(C)(O)C2C)C2CCC(O2)C2CCC(O2)C2(C)CC(C)C3(O2)OC(CC2OC(O)(C(O)C(O)=O)C(C)C(OC)C2(C)OC)CC(OC)C3C)OC1C InChI=1S/C47H80O17/c1-23-22-43(7,64-47(23)25(3)34(54-11)20-29(61-47)21-36-44(8,56-13)41(55-12)27(5)46(52,62-36)40(48)42(49)50)35-18-16-32(59-35)31-14-15-33(58-31)39-24(2)38(26(4)45(9,51)63-39)60-37-19-17-30(53-10)28(6)57-37/h23-41,48,51-52H,14-22H2,1-13H3,(H,49,50) |
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Synonyms | Not Available |
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Chemical Formula | C47H80O17 |
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Average Mass | 917.1400 Da |
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Monoisotopic Mass | 916.53955 Da |
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IUPAC Name | 2-hydroxy-2-(2-hydroxy-6-{[2-(5'-{6-hydroxy-4-[(5-methoxy-6-methyloxan-2-yl)oxy]-3,5,6-trimethyloxan-2-yl}-[2,2'-bioxolane]-5-yl)-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4,5-dimethoxy-3,5-dimethyloxan-2-yl)acetic acid |
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Traditional Name | hydroxy(2-hydroxy-6-{[2-(5'-{6-hydroxy-4-[(5-methoxy-6-methyloxan-2-yl)oxy]-3,5,6-trimethyloxan-2-yl}-[2,2'-bioxolane]-5-yl)-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4,5-dimethoxy-3,5-dimethyloxan-2-yl)acetic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1CCC(OC2C(C)C(OC(C)(O)C2C)C2CCC(O2)C2CCC(O2)C2(C)CC(C)C3(O2)OC(CC2OC(O)(C(O)C(O)=O)C(C)C(OC)C2(C)OC)CC(OC)C3C)OC1C |
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InChI Identifier | InChI=1S/C47H80O17/c1-23-22-43(7,64-47(23)25(3)34(54-11)20-29(61-47)21-36-44(8,56-13)41(55-12)27(5)46(52,62-36)40(48)42(49)50)35-18-16-32(59-35)31-14-15-33(58-31)39-24(2)38(26(4)45(9,51)63-39)60-37-19-17-30(53-10)28(6)57-37/h23-41,48,51-52H,14-22H2,1-13H3,(H,49,50) |
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InChI Key | KNXGMMLRLWUMGS-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | C-glycosyl compounds |
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Alternative Parents | |
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Substituents | - C-glycosyl compound
- Ketal
- Alpha-hydroxy acid
- Hydroxy acid
- Monosaccharide
- Oxane
- Tetrahydrofuran
- Hemiacetal
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Oxacycle
- Ether
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- 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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