Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 16:33:04 UTC |
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Updated at | 2022-09-02 16:33:04 UTC |
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NP-MRD ID | NP0158887 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,4-bis[(3-carboxypropanoyl)oxy]-1,5-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid |
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Description | 3,4-Bis[(3-carboxypropanoyl)oxy]-1,5-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1. 3,4-bis[(3-carboxypropanoyl)oxy]-1,5-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid is found in Arctium lappa. 3,4-Bis[(3-carboxypropanoyl)oxy]-1,5-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC(=O)CCC(=O)OC1CC(CC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1OC(=O)CCC(O)=O)(OC(=O)C=CC1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C33H32O18/c34-19-5-1-17(13-21(19)36)3-9-27(42)48-23-15-33(32(46)47,51-30(45)10-4-18-2-6-20(35)22(37)14-18)16-24(49-28(43)11-7-25(38)39)31(23)50-29(44)12-8-26(40)41/h1-6,9-10,13-14,23-24,31,34-37H,7-8,11-12,15-16H2,(H,38,39)(H,40,41)(H,46,47) |
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Synonyms | Value | Source |
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3,4-Bis[(3-carboxypropanoyl)oxy]-1,5-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylate | Generator |
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Chemical Formula | C33H32O18 |
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Average Mass | 716.6010 Da |
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Monoisotopic Mass | 716.15886 Da |
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IUPAC Name | 3,4-bis[(3-carboxypropanoyl)oxy]-1,5-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid |
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Traditional Name | 3,4-bis[(3-carboxypropanoyl)oxy]-1,5-bis({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})cyclohexane-1-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)CCC(=O)OC1CC(CC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1OC(=O)CCC(O)=O)(OC(=O)C=CC1=CC=C(O)C(O)=C1)C(O)=O |
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InChI Identifier | InChI=1S/C33H32O18/c34-19-5-1-17(13-21(19)36)3-9-27(42)48-23-15-33(32(46)47,51-30(45)10-4-18-2-6-20(35)22(37)14-18)16-24(49-28(43)11-7-25(38)39)31(23)50-29(44)12-8-26(40)41/h1-6,9-10,13-14,23-24,31,34-37H,7-8,11-12,15-16H2,(H,38,39)(H,40,41)(H,46,47) |
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InChI Key | RYOQKRJPIGVAHA-UHFFFAOYSA-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 quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1. |
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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 | Quinic acids and derivatives |
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Alternative Parents | |
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Substituents | - Quinic acid
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid ester
- Hydroxycinnamic acid or derivatives
- Catechol
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Fatty acid ester
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic 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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