Record Information |
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Version | 1.0 |
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Created at | 2022-05-31 16:34:03 UTC |
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Updated at | 2022-05-31 16:34:03 UTC |
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NP-MRD ID | NP0137797 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 29-Norlanosta-8,24-diene-1alpha,2alpha,3beta-triol |
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Description | 29-Norlanosta-8,24-diene-1alpha,2alpha,3beta-triol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. It was first documented in 2012 (PMID: 23252274). Based on a literature review a significant number of articles have been published on 29-Norlanosta-8,24-diene-1alpha,2alpha,3beta-triol (PMID: 32365391) (PMID: 25591732) (PMID: 24761675) (PMID: 22017660). |
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Structure | [H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(C)[C@]1([H])CC3 InChI=1S/C29H48O3/c1-17(2)9-8-10-18(3)20-13-15-28(6)22-12-11-21-19(4)24(30)25(31)26(32)29(21,7)23(22)14-16-27(20,28)5/h9,18-21,24-26,30-32H,8,10-16H2,1-7H3/t18-,19+,20-,21+,24-,25+,26+,27-,28+,29+/m1/s1 |
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Synonyms | Value | Source |
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29-Norlanosta-8,24-diene-1a,2a,3b-triol | Generator | 29-Norlanosta-8,24-diene-1α,2α,3β-triol | Generator |
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Chemical Formula | C29H48O3 |
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Average Mass | 444.7000 Da |
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Monoisotopic Mass | 444.36035 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | 119765-92-3 |
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SMILES | [H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(C)[C@]1([H])CC3 |
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InChI Identifier | InChI=1S/C29H48O3/c1-17(2)9-8-10-18(3)20-13-15-28(6)22-12-11-21-19(4)24(30)25(31)26(32)29(21,7)23(22)14-16-27(20,28)5/h9,18-21,24-26,30-32H,8,10-16H2,1-7H3/t18-,19+,20-,21+,24-,25+,26+,27-,28+,29+/m1/s1 |
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InChI Key | DSFIRQPGFNUDGC-MLVZJGNYSA-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
- 3-hydroxysteroid
- 14-alpha-methylsteroid
- 1-hydroxysteroid
- 3-beta-hydroxysteroid
- Hydroxysteroid
- 2-hydroxysteroid
- Cyclitol or derivatives
- Cyclic alcohol
- Secondary alcohol
- Polyol
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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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