Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 01:26:48 UTC |
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Updated at | 2022-09-07 01:26:48 UTC |
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NP-MRD ID | NP0241382 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(7s,9as,11ar)-11a-methyl-1-[(2r)-6-methylhept-5-en-2-yl]-7-(sulfooxy)-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-9a-yl]acetic acid |
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Description | 2-[(2S,5S,15R)-15-methyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-2-yl]acetic acid 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 2-[(2S,5S,15R)-15-methyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-2-yl]acetic acid. |
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Structure | C[C@H](CCC=C(C)C)C1CCC2C3CC=C4C[C@H](CC[C@]4(CC(O)=O)C3CC[C@]12C)OS(O)(=O)=O InChI=1S/C28H44O6S/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(34-35(31,32)33)12-15-28(20,17-26(29)30)25(22)13-14-27(23,24)4/h6,8,19,21-25H,5,7,9-17H2,1-4H3,(H,29,30)(H,31,32,33)/t19-,21+,22?,23?,24?,25?,27-,28-/m1/s1 |
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Synonyms | Value | Source |
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2-[(2S,5S,15R)-15-Methyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-(sulfooxy)tetracyclo[8.7.0.0,.0,]heptadec-7-en-2-yl]acetate | Generator | 2-[(2S,5S,15R)-15-Methyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadec-7-en-2-yl]acetate | Generator | 2-[(2S,5S,15R)-15-Methyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-(sulphooxy)tetracyclo[8.7.0.0,.0,]heptadec-7-en-2-yl]acetic acid | Generator |
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Chemical Formula | C28H44O6S |
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Average Mass | 508.7100 Da |
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Monoisotopic Mass | 508.28586 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 | C[C@H](CCC=C(C)C)C1CCC2C3CC=C4C[C@H](CC[C@]4(CC(O)=O)C3CC[C@]12C)OS(O)(=O)=O |
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InChI Identifier | InChI=1S/C28H44O6S/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(34-35(31,32)33)12-15-28(20,17-26(29)30)25(22)13-14-27(23,24)4/h6,8,19,21-25H,5,7,9-17H2,1-4H3,(H,29,30)(H,31,32,33)/t19-,21+,22?,23?,24?,25?,27-,28-/m1/s1 |
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InChI Key | KVKIIZSWPQUYDA-UCGKVZFKSA-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
- Sulfated steroid skeleton
- Steroid acid
- Delta-5-steroid
- Sulfuric acid ester
- Alkyl sulfate
- Sulfate-ester
- Sulfuric acid monoester
- Organic sulfuric acid or derivatives
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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