Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 20:50:05 UTC |
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Updated at | 2022-09-06 20:50:05 UTC |
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NP-MRD ID | NP0237632 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1r,2s,3s)-2-[(2e)-pent-2-en-1-yl]-3-{[(2s,3s,4r,5r)-2,3,4,5,6-pentahydroxyhexyl]oxy}cyclopentyl]acetic acid |
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Description | 2-[(1R,2S,3S)-2-[(2E)-pent-2-en-1-yl]-3-{[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]oxy}cyclopentyl]acetic acid belongs to the class of organic compounds known as jasmonic acids. These are lipids containing or derived from a jasmonic acid, with a structure characterized by the presence of an alkene chain linked to a 2-(3-oxocyclopentyl)acetic acid moiety. [(1r,2s,3s)-2-[(2e)-pent-2-en-1-yl]-3-{[(2s,3s,4r,5r)-2,3,4,5,6-pentahydroxyhexyl]oxy}cyclopentyl]acetic acid is found in Cucurbita pepo. It was first documented in 2022 (PMID: 36088123). Based on a literature review a significant number of articles have been published on 2-[(1R,2S,3S)-2-[(2E)-pent-2-en-1-yl]-3-{[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]oxy}cyclopentyl]acetic acid (PMID: 36088122) (PMID: 36088121) (PMID: 36088120) (PMID: 36088119). |
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Structure | CC\C=C\C[C@H]1[C@@H](CC(O)=O)CC[C@@H]1OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO InChI=1S/C18H32O8/c1-2-3-4-5-12-11(8-16(22)23)6-7-15(12)26-10-14(21)18(25)17(24)13(20)9-19/h3-4,11-15,17-21,24-25H,2,5-10H2,1H3,(H,22,23)/b4-3+/t11-,12+,13-,14+,15+,17-,18+/m1/s1 |
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Synonyms | Value | Source |
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2-[(1R,2S,3S)-2-[(2E)-Pent-2-en-1-yl]-3-{[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]oxy}cyclopentyl]acetate | Generator |
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Chemical Formula | C18H32O8 |
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Average Mass | 376.4460 Da |
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Monoisotopic Mass | 376.20972 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CC\C=C\C[C@H]1[C@@H](CC(O)=O)CC[C@@H]1OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO |
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InChI Identifier | InChI=1S/C18H32O8/c1-2-3-4-5-12-11(8-16(22)23)6-7-15(12)26-10-14(21)18(25)17(24)13(20)9-19/h3-4,11-15,17-21,24-25H,2,5-10H2,1H3,(H,22,23)/b4-3+/t11-,12+,13-,14+,15+,17-,18+/m1/s1 |
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InChI Key | LUKIHEAXSOXOMC-GSXBPAGWSA-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 jasmonic acids. These are lipids containing or derived from a jasmonic acid, with a structure characterized by the presence of an alkene chain linked to a 2-(3-oxocyclopentyl)acetic acid moiety. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Lineolic acids and derivatives |
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Direct Parent | Jasmonic acids |
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Alternative Parents | |
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Substituents | - Jasmonic acid
- Fatty alcohol
- Monosaccharide
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Polyol
- Organic oxygen compound
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Primary 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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