Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 21:54:30 UTC |
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Updated at | 2022-09-07 21:54:30 UTC |
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NP-MRD ID | NP0256923 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 6-{3a,5a,7,8-tetrahydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,5,6-trihydroxy-2-methylheptanoate |
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Description | Methyl 2,5,6-trihydroxy-2-methyl-6-{4,5,7,11-tetrahydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl}heptanoate belongs to the class of organic compounds known as hydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing at least hydroxyl group. methyl 6-{3a,5a,7,8-tetrahydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}-2,5,6-trihydroxy-2-methylheptanoate is found in Rhaponticum carthamoides. Based on a literature review very few articles have been published on methyl 2,5,6-trihydroxy-2-methyl-6-{4,5,7,11-tetrahydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl}heptanoate. |
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Structure | COC(=O)C(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4(O)CC(O)C(O)CC4(C)C3CCC12C InChI=1S/C28H44O10/c1-23-9-6-15-16(12-21(32)28(37)14-18(30)17(29)13-24(15,28)2)27(23,36)11-7-19(23)26(4,35)20(31)8-10-25(3,34)22(33)38-5/h12,15,17-20,29-31,34-37H,6-11,13-14H2,1-5H3 |
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Synonyms | Value | Source |
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Methyl 2,5,6-trihydroxy-2-methyl-6-{4,5,7,11-tetrahydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0,.0,]heptadec-9-en-14-yl}heptanoic acid | Generator |
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Chemical Formula | C28H44O10 |
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Average Mass | 540.6500 Da |
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Monoisotopic Mass | 540.29345 Da |
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IUPAC Name | methyl 2,5,6-trihydroxy-2-methyl-6-{4,5,7,11-tetrahydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl}heptanoate |
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Traditional Name | methyl 2,5,6-trihydroxy-2-methyl-6-{4,5,7,11-tetrahydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl}heptanoate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4(O)CC(O)C(O)CC4(C)C3CCC12C |
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InChI Identifier | InChI=1S/C28H44O10/c1-23-9-6-15-16(12-21(32)28(37)14-18(30)17(29)13-24(15,28)2)27(23,36)11-7-19(23)26(4,35)20(31)8-10-25(3,34)22(33)38-5/h12,15,17-20,29-31,34-37H,6-11,13-14H2,1-5H3 |
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InChI Key | HJFRJOLPKVDZSE-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 hydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing at least hydroxyl group. |
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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 | Bile acids, alcohols and derivatives |
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Direct Parent | Hydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Hexahydroxy bile acid, alcohol, or derivatives
- 25-hydroxysteroid
- Hydroxy bile acid, alcohol, or derivatives
- 22-hydroxysteroid
- 20-hydroxysteroid
- 3-hydroxy-delta-7-steroid
- 3-hydroxysteroid
- 6-oxosteroid
- Oxosteroid
- 2-hydroxysteroid
- 14-hydroxysteroid
- 5-hydroxysteroid
- Hydroxysteroid
- Delta-7-steroid
- Cyclohexenone
- Cyclic alcohol
- Methyl ester
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Ketone
- Polyol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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