Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:40:47 UTC |
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Updated at | 2022-09-11 03:40:47 UTC |
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NP-MRD ID | NP0309225 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 1-(5,6-dimethylhept-6-en-2-yl)-6,9a,11a-trimethyl-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl hexadeca-8,11-dienoate |
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Description | 14-(5,6-Dimethylhept-6-en-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-10-en-5-yl hexadeca-8,11-dienoate belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. 1-(5,6-dimethylhept-6-en-2-yl)-6,9a,11a-trimethyl-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl hexadeca-8,11-dienoate is found in Myriophyllum verticillatum. Based on a literature review very few articles have been published on 14-(5,6-dimethylhept-6-en-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-10-en-5-yl hexadeca-8,11-dienoate. |
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Structure | CCCCC=CCC=CCCCCCCC(=O)OC1CCC2(C)C(CCC3=C4CCC(C(C)CCC(C)C(C)=C)C4(C)CCC23)C1C InChI=1S/C45H74O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-42-30-32-45(8)39(36(42)6)26-25-37-40-28-27-38(44(40,7)31-29-41(37)45)35(5)24-23-34(4)33(2)3/h12-13,15-16,34-36,38-39,41-42H,2,9-11,14,17-32H2,1,3-8H3 |
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Synonyms | Value | Source |
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14-(5,6-Dimethylhept-6-en-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.0,.0,]heptadec-10-en-5-yl hexadeca-8,11-dienoic acid | Generator |
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Chemical Formula | C45H74O2 |
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Average Mass | 647.0850 Da |
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Monoisotopic Mass | 646.56888 Da |
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IUPAC Name | 14-(5,6-dimethylhept-6-en-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-5-yl hexadeca-8,11-dienoate |
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Traditional Name | 14-(5,6-dimethylhept-6-en-2-yl)-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-5-yl hexadeca-8,11-dienoate |
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CAS Registry Number | Not Available |
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SMILES | CCCCC=CCC=CCCCCCCC(=O)OC1CCC2(C)C(CCC3=C4CCC(C(C)CCC(C)C(C)=C)C4(C)CCC23)C1C |
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InChI Identifier | InChI=1S/C45H74O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-42-30-32-45(8)39(36(42)6)26-25-37-40-28-27-38(44(40,7)31-29-41(37)45)35(5)24-23-34(4)33(2)3/h12-13,15-16,34-36,38-39,41-42H,2,9-11,14,17-32H2,1,3-8H3 |
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InChI Key | LBMIUSHJZHJXGM-UHFFFAOYSA-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position. |
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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 | Ergostane steroids |
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Direct Parent | Ergostane steroids |
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Alternative Parents | |
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Substituents | - Ergostane-skeleton
- Steroid ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- 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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