Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 11:45:04 UTC |
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Updated at | 2022-09-02 11:45:05 UTC |
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NP-MRD ID | NP0154787 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(3s,4as,6as,7s,10ar,10bs)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-octahydro-1h-naphtho[2,1-b]pyran-3-yl]acetic acid |
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Description | 2-[(3S,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-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. [(3s,4as,6as,7s,10ar,10bs)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-octahydro-1h-naphtho[2,1-b]pyran-3-yl]acetic acid is found in Olearia teretifolia. Based on a literature review very few articles have been published on 2-[(3S,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-dodecahydro-1H-naphtho[2,1-b]pyran-3-yl]acetic acid. |
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Structure | C[C@@]1(CC(O)=O)CC[C@@H]2[C@](C)(CC[C@@H]3[C@@](C)(CO)CCC[C@@]23C)O1 InChI=1S/C20H34O4/c1-17(13-21)8-5-9-19(3)14(17)7-11-20(4)15(19)6-10-18(2,24-20)12-16(22)23/h14-15,21H,5-13H2,1-4H3,(H,22,23)/t14-,15+,17-,18+,19-,20+/m1/s1 |
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Synonyms | Value | Source |
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2-[(3S,4AS,6as,7S,10ar,10BS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-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,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-dodecahydro-1H-naphtho[2,1-b]pyran-3-yl]acetic acid |
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Traditional Name | [(3S,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-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 | C[C@@]1(CC(O)=O)CC[C@@H]2[C@](C)(CC[C@@H]3[C@@](C)(CO)CCC[C@@]23C)O1 |
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InChI Identifier | InChI=1S/C20H34O4/c1-17(13-21)8-5-9-19(3)14(17)7-11-20(4)15(19)6-10-18(2,24-20)12-16(22)23/h14-15,21H,5-13H2,1-4H3,(H,22,23)/t14-,15+,17-,18+,19-,20+/m1/s1 |
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InChI Key | VUGGKUMCQFGQDJ-YSDUZXLGSA-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 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
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Carbonyl group
- Alcohol
- 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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