Record Information |
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Version | 1.0 |
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Created at | 2022-04-29 02:53:00 UTC |
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Updated at | 2022-04-29 02:53:00 UTC |
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NP-MRD ID | NP0081805 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-Gilvsin D |
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Description | (2S,4S,6S,10R,13R,14R)-13-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,4,10,14-tetramethyltetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]Hexadec-1(9)-ene-4-carboxylic acid belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton. Based on a literature review very few articles have been published on (2S,4S,6S,10R,13R,14R)-13-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,4,10,14-tetramethyltetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]Hexadec-1(9)-ene-4-carboxylic acid. |
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Structure | CC(C)C(=C)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@](C)(C[C@@H]1CC3)C(O)=O InChI=1S/C30H48O3/c1-18(2)19(3)15-25(31)20(4)22-11-13-30(8)24-10-9-21-16-27(5,26(32)33)17-28(21,6)23(24)12-14-29(22,30)7/h18,20-22,25,31H,3,9-17H2,1-2,4-8H3,(H,32,33)/t20-,21-,22+,25+,27-,28-,29+,30-/m0/s1 |
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Synonyms | Value | Source |
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(2S,4S,6S,10R,13R,14R)-13-[(2S,3R)-3-Hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,4,10,14-tetramethyltetracyclo[7.7.0.0,.0,]hexadec-1(9)-ene-4-carboxylate | Generator |
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Chemical Formula | C30H48O3 |
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Average Mass | 456.7110 Da |
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Monoisotopic Mass | 456.36035 Da |
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IUPAC Name | (2S,4S,6S,10R,13R,14R)-13-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,4,10,14-tetramethyltetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadec-1(9)-ene-4-carboxylic acid |
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Traditional Name | (2S,4S,6S,10R,13R,14R)-13-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-2,4,10,14-tetramethyltetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadec-1(9)-ene-4-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C(=C)C[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@](C)(C[C@@H]1CC3)C(O)=O |
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InChI Identifier | InChI=1S/C30H48O3/c1-18(2)19(3)15-25(31)20(4)22-11-13-30(8)24-10-9-21-16-27(5,26(32)33)17-28(21,6)23(24)12-14-29(22,30)7/h18,20-22,25,31H,3,9-17H2,1-2,4-8H3,(H,32,33)/t20-,21-,22+,25+,27-,28-,29+,30-/m0/s1 |
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InChI Key | UGPZTQMEPPUALH-DDBJMSOFSA-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as androstane steroids. These are steroids with a structure based on the 19-carbon androstane skeleton. |
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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 | Androstane steroids |
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Direct Parent | Androstane steroids |
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Alternative Parents | |
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Substituents | - Androstane-skeleton
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- 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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