Record Information |
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Version | 2.0 |
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Created at | 2022-09-09 22:30:51 UTC |
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Updated at | 2022-09-09 22:30:51 UTC |
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NP-MRD ID | NP0291424 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1r,3ar,6s,7s,8r,9ar,9br,11ar)-8-(acetyloxy)-7-hydroxy-9a,11a-dimethyl-1-[(1s)-1-[(2s,3s)-3-(2-methylpropyl)oxiran-2-yl]ethyl]-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl]oxidanesulfonic acid |
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Description | Acanthosterol sulfate H belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Based on a literature review very few articles have been published on Acanthosterol sulfate H. |
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Structure | CC(C)C[C@@H]1O[C@H]1[C@@H](C)[C@H]1CC[C@H]2C3=CCC4[C@H](OS(O)(=O)=O)[C@@H](O)[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O InChI=1S/C29H46O8S/c1-15(2)13-23-26(36-23)16(3)19-9-10-20-18-7-8-22-27(37-38(32,33)34)25(31)24(35-17(4)30)14-29(22,6)21(18)11-12-28(19,20)5/h7,15-16,19-27,31H,8-14H2,1-6H3,(H,32,33,34)/t16-,19+,20-,21-,22?,23-,24+,25-,26-,27-,28+,29+/m0/s1 |
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Synonyms | Value | Source |
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Acanthosterol sulfuric acid H | Generator | Acanthosterol sulphate H | Generator | Acanthosterol sulphuric acid H | Generator |
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Chemical Formula | C29H46O8S |
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Average Mass | 554.7400 Da |
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Monoisotopic Mass | 554.29134 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C[C@@H]1O[C@H]1[C@@H](C)[C@H]1CC[C@H]2C3=CCC4[C@H](OS(O)(=O)=O)[C@@H](O)[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O |
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InChI Identifier | InChI=1S/C29H46O8S/c1-15(2)13-23-26(36-23)16(3)19-9-10-20-18-7-8-22-27(37-38(32,33)34)25(31)24(35-17(4)30)14-29(22,6)21(18)11-12-28(19,20)5/h7,15-16,19-27,31H,8-14H2,1-6H3,(H,32,33,34)/t16-,19+,20-,21-,22?,23-,24+,25-,26-,27-,28+,29+/m0/s1 |
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InChI Key | GURMOWQXFSXYQC-HDXNSBQASA-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 cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. |
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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 | Cholestane steroids |
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Direct Parent | Cholesterols and derivatives |
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Alternative Parents | |
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Substituents | - Cholesterol-skeleton
- Sulfated steroid skeleton
- Steroid ester
- 3-beta-hydroxysteroid
- Hydroxysteroid
- 3-hydroxysteroid
- 3-hydroxy-delta-7-steroid
- Delta-7-steroid
- Sulfuric acid ester
- Alkyl sulfate
- Sulfate-ester
- Sulfuric acid monoester
- Cyclitol or derivatives
- Organic sulfuric acid or derivatives
- Cyclic alcohol
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Oxirane
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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