Record Information |
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Version | 1.0 |
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Created at | 2022-04-29 04:08:35 UTC |
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Updated at | 2022-04-29 04:08:35 UTC |
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NP-MRD ID | NP0083110 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-Haliclostanone sulfate |
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Description | [(1S,2R,4S,5R,6S,7S,8R,9R,10R,11R,14R,15R)-5,6,8,9-tetrahydroxy-14-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyl-12-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-4-yl]oxidanesulfonic acid belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups. (+)-Haliclostanone sulfate is found in Haliclona sp. Based on a literature review very few articles have been published on [(1S,2R,4S,5R,6S,7S,8R,9R,10R,11R,14R,15R)-5,6,8,9-tetrahydroxy-14-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyl-12-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-4-yl]oxidanesulfonic acid. |
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Structure | CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC(=O)[C@@H]2[C@@H]3[C@@H](O)[C@H](O)[C@H]4[C@H](O)[C@@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O InChI=1S/C28H48O10S/c1-12(2)13(3)9-17(29)14(4)16-10-18(30)21-20-15(7-8-27(16,21)5)28(6)11-19(38-39(35,36)37)23(31)25(33)22(28)26(34)24(20)32/h12-17,19-26,29,31-34H,7-11H2,1-6H3,(H,35,36,37)/t13-,14+,15+,16-,17+,19+,20-,21-,22-,23+,24-,25+,26-,27-,28-/m1/s1 |
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Synonyms | Value | Source |
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[(1S,2R,4S,5R,6S,7S,8R,9R,10R,11R,14R,15R)-5,6,8,9-Tetrahydroxy-14-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyl-12-oxotetracyclo[8.7.0.0,.0,]heptadecan-4-yl]oxidanesulfonate | Generator | [(1S,2R,4S,5R,6S,7S,8R,9R,10R,11R,14R,15R)-5,6,8,9-Tetrahydroxy-14-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyl-12-oxotetracyclo[8.7.0.0,.0,]heptadecan-4-yl]oxidanesulphonate | Generator | [(1S,2R,4S,5R,6S,7S,8R,9R,10R,11R,14R,15R)-5,6,8,9-Tetrahydroxy-14-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyl-12-oxotetracyclo[8.7.0.0,.0,]heptadecan-4-yl]oxidanesulphonic acid | Generator |
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Chemical Formula | C28H48O10S |
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Average Mass | 576.7400 Da |
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Monoisotopic Mass | 576.29682 Da |
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IUPAC Name | [(1S,2R,4S,5R,6S,7S,8R,9R,10R,11R,14R,15R)-5,6,8,9-tetrahydroxy-14-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyl-12-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-4-yl]oxidanesulfonic acid |
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Traditional Name | [(1S,2R,4S,5R,6S,7S,8R,9R,10R,11R,14R,15R)-5,6,8,9-tetrahydroxy-14-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyl-12-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-4-yl]oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC(=O)[C@@H]2[C@@H]3[C@@H](O)[C@H](O)[C@H]4[C@H](O)[C@@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O |
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InChI Identifier | InChI=1S/C28H48O10S/c1-12(2)13(3)9-17(29)14(4)16-10-18(30)21-20-15(7-8-27(16,21)5)28(6)11-19(38-39(35,36)37)23(31)25(33)22(28)26(34)24(20)32/h12-17,19-26,29,31-34H,7-11H2,1-6H3,(H,35,36,37)/t13-,14+,15+,16-,17+,19+,20-,21-,22-,23+,24-,25+,26-,27-,28-/m1/s1 |
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InChI Key | OEAYSNKGPYRKKO-BVFHOKBPSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups. |
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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 | Pentahydroxy bile acids, alcohols and derivatives |
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Alternative Parents | |
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Substituents | - Ergostane-skeleton
- Pentahydroxy bile acid, alcohol, or derivatives
- Ergosterol-skeleton
- 22-hydroxysteroid
- Sulfated steroid skeleton
- 7-hydroxysteroid
- 7-alpha-hydroxysteroid
- 3-beta-hydroxysteroid
- Oxosteroid
- 15-oxosteroid
- Hydroxysteroid
- 6-hydroxysteroid
- 4-hydroxysteroid
- 3-hydroxysteroid
- Sulfuric acid ester
- Alkyl sulfate
- Sulfate-ester
- Sulfuric acid monoester
- Cyclitol or derivatives
- Organic sulfuric acid or derivatives
- Cyclic alcohol
- Secondary alcohol
- Ketone
- Polyol
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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