Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 09:25:16 UTC |
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Updated at | 2022-04-28 09:25:16 UTC |
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NP-MRD ID | NP0065160 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3alpha-Hydroxygomeric acid |
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Description | 2-[(3S,4aS,6aS,8R,10aR,10bS)-8-hydroxy-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran-3-yl]acetic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3alpha-Hydroxygomeric acid is found in Sideritis nutans. Based on a literature review very few articles have been published on 2-[(3S,4aS,6aS,8R,10aR,10bS)-8-hydroxy-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran-3-yl]acetic acid. |
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Structure | CC1(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@](C)(CC(O)=O)CC[C@@H]21 InChI=1S/C20H34O4/c1-17(2)13-7-11-20(5)14(19(13,4)10-8-15(17)21)6-9-18(3,24-20)12-16(22)23/h13-15,21H,6-12H2,1-5H3,(H,22,23)/t13-,14+,15-,18+,19-,20+/m1/s1 |
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Synonyms | Value | Source |
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2-[(3S,4AS,6as,8R,10ar,10BS)-8-hydroxy-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran-3-yl]acetate | Generator |
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Chemical Formula | C20H34O4 |
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Average Mass | 338.4880 Da |
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Monoisotopic Mass | 338.24571 Da |
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IUPAC Name | 2-[(3S,4aS,6aS,8R,10aR,10bS)-8-hydroxy-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran-3-yl]acetic acid |
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Traditional Name | [(3S,4aS,6aS,8R,10aR,10bS)-8-hydroxy-3,4a,7,7,10a-pentamethyl-octahydro-1H-naphtho[2,1-b]pyran-3-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)[C@H](O)CC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@](C)(CC(O)=O)CC[C@@H]21 |
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InChI Identifier | InChI=1S/C20H34O4/c1-17(2)13-7-11-20(5)14(19(13,4)10-8-15(17)21)6-9-18(3,24-20)12-16(22)23/h13-15,21H,6-12H2,1-5H3,(H,22,23)/t13-,14+,15-,18+,19-,20+/m1/s1 |
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InChI Key | XBLJAVLLTSKQKX-UGCNJCKESA-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six 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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Polycyclic triterpenoid
- Naphthopyran
- Naphthalene
- Oxane
- Pyran
- Cyclic alcohol
- Secondary alcohol
- Oxacycle
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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