Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 08:36:15 UTC |
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Updated at | 2022-09-12 08:36:15 UTC |
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NP-MRD ID | NP0326734 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,2s,3s,4s)-1-[(2s)-2-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohexane-1,2,3,4-tetrol |
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Description | (1S,2S,3S,4S)-1-[(S)-1,5-Dimethyl-1-hydroxy-4-hexenyl]-4-methylcyclohexane-1,2,3,4-tetrol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. (1s,2s,3s,4s)-1-[(2s)-2-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohexane-1,2,3,4-tetrol is found in Matricaria aurea. Based on a literature review very few articles have been published on (1S,2S,3S,4S)-1-[(S)-1,5-Dimethyl-1-hydroxy-4-hexenyl]-4-methylcyclohexane-1,2,3,4-tetrol. |
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Structure | CC(C)=CCC[C@](C)(O)[C@]1(O)CC[C@](C)(O)[C@@H](O)[C@@H]1O InChI=1S/C15H28O5/c1-10(2)6-5-7-14(4,19)15(20)9-8-13(3,18)11(16)12(15)17/h6,11-12,16-20H,5,7-9H2,1-4H3/t11-,12-,13-,14-,15-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H28O5 |
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Average Mass | 288.3840 Da |
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Monoisotopic Mass | 288.19367 Da |
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IUPAC Name | (1S,2S,3S,4S)-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohexane-1,2,3,4-tetrol |
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Traditional Name | (1S,2S,3S,4S)-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohexane-1,2,3,4-tetrol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC[C@](C)(O)[C@]1(O)CC[C@](C)(O)[C@@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C15H28O5/c1-10(2)6-5-7-14(4,19)15(20)9-8-13(3,18)11(16)12(15)17/h6,11-12,16-20H,5,7-9H2,1-4H3/t11-,12-,13-,14-,15-/m0/s1 |
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InChI Key | NHBJWMZRJYBAPG-YTFOTSKYSA-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Bisabolane sesquiterpenoid
- Sesquiterpenoid
- Cyclohexanol
- Cyclitol or derivatives
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Polyol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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