Record Information |
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Version | 1.0 |
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Created at | 2021-06-19 21:42:19 UTC |
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Updated at | 2021-06-29 23:58:12 UTC |
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NP-MRD ID | NP0030315 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (6S)-cis-hexahydro-isocohumulone |
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Provided By | JEOL Database |
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Description | SCHEMBL820755 belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). (6S)-cis-hexahydro-isocohumulone is found in Humulus lupulus. It was first documented in 2003 (Nord, L. I., et al.). Based on a literature review very few articles have been published on SCHEMBL820755. |
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Structure | [H]OC1=C(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]([H])(C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C20H34O5/c1-11(2)7-9-14-18(23)16(17(22)13(5)6)19(24)20(14,25)15(21)10-8-12(3)4/h11-15,21,24-25H,7-10H2,1-6H3/t14-,15+,20+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H34O5 |
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Average Mass | 354.4870 Da |
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Monoisotopic Mass | 354.24062 Da |
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IUPAC Name | (4S,5S)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one |
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Traditional Name | (4S,5S)-3,4-dihydroxy-4-[(1S)-1-hydroxy-4-methylpentyl]-5-(3-methylbutyl)-2-(2-methylpropanoyl)cyclopent-2-en-1-one |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]([H])(C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C20H34O5/c1-11(2)7-9-14-18(23)16(17(22)13(5)6)19(24)20(14,25)15(21)10-8-12(3)4/h11-15,21,24-25H,7-10H2,1-6H3/t14-,15+,20+/m1/s1 |
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InChI Key | LKMHZKUYQFKACC-SIFCLUCFSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Species Name | Source | Reference |
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Humulus lupulus | JEOL database | - Nord, L. I., et al, Magn. Reson. Chem. 41, 660 (2003)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | Tertiary alcohols |
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Alternative Parents | |
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Substituents | - Vinylogous acid
- Tertiary alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- 1,2-diol
- Enol
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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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