| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 13:47:12 UTC |
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| Updated at | 2022-09-07 13:47:12 UTC |
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| NP-MRD ID | NP0250817 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (1e,4e)-5-[(3s)-3-(hydroxymethyl)-5-[(1e)-3-hydroxyprop-1-en-1-yl]-4-methoxy-2,3-dihydro-1-benzofuran-6-yl]penta-1,4-diene-1-sulfonic acid |
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| Description | (1E,4E)-5-[(3S)-3-(hydroxymethyl)-5-(3-hydroxyprop-1-en-1-yl)-4-methoxy-2,3-dihydro-1-benzofuran-6-yl]penta-1,4-diene-1-sulfonic acid belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. (1e,4e)-5-[(3s)-3-(hydroxymethyl)-5-[(1e)-3-hydroxyprop-1-en-1-yl]-4-methoxy-2,3-dihydro-1-benzofuran-6-yl]penta-1,4-diene-1-sulfonic acid is found in Celtis australis. Based on a literature review very few articles have been published on (1E,4E)-5-[(3S)-3-(hydroxymethyl)-5-(3-hydroxyprop-1-en-1-yl)-4-methoxy-2,3-dihydro-1-benzofuran-6-yl]penta-1,4-diene-1-sulfonic acid. |
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| Structure | COC1=C(\C=C\CO)C(\C=C\C\C=C\S(O)(=O)=O)=CC2=C1[C@@H](CO)CO2 InChI=1S/C18H22O7S/c1-24-18-15(7-5-8-19)13(6-3-2-4-9-26(21,22)23)10-16-17(18)14(11-20)12-25-16/h3-7,9-10,14,19-20H,2,8,11-12H2,1H3,(H,21,22,23)/b6-3+,7-5+,9-4+/t14-/m0/s1 |
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| Synonyms | | Value | Source |
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| (1E,4E)-5-[(3S)-3-(Hydroxymethyl)-5-(3-hydroxyprop-1-en-1-yl)-4-methoxy-2,3-dihydro-1-benzofuran-6-yl]penta-1,4-diene-1-sulfonate | Generator | | (1E,4E)-5-[(3S)-3-(Hydroxymethyl)-5-(3-hydroxyprop-1-en-1-yl)-4-methoxy-2,3-dihydro-1-benzofuran-6-yl]penta-1,4-diene-1-sulphonate | Generator | | (1E,4E)-5-[(3S)-3-(Hydroxymethyl)-5-(3-hydroxyprop-1-en-1-yl)-4-methoxy-2,3-dihydro-1-benzofuran-6-yl]penta-1,4-diene-1-sulphonic acid | Generator |
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| Chemical Formula | C18H22O7S |
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| Average Mass | 382.4300 Da |
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| Monoisotopic Mass | 382.10862 Da |
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| IUPAC Name | (1E,4E)-5-[(3S)-3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-4-methoxy-2,3-dihydro-1-benzofuran-6-yl]penta-1,4-diene-1-sulfonic acid |
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| Traditional Name | (1E,4E)-5-[(3S)-3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-4-methoxy-2,3-dihydro-1-benzofuran-6-yl]penta-1,4-diene-1-sulfonic acid |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=C(\C=C\CO)C(\C=C\C\C=C\S(O)(=O)=O)=CC2=C1[C@@H](CO)CO2 |
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| InChI Identifier | InChI=1S/C18H22O7S/c1-24-18-15(7-5-8-19)13(6-3-2-4-9-26(21,22)23)10-16-17(18)14(11-20)12-25-16/h3-7,9-10,14,19-20H,2,8,11-12H2,1H3,(H,21,22,23)/b6-3+,7-5+,9-4+/t14-/m0/s1 |
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| InChI Key | FADQOBMTUJMAHP-VPZVBVKLSA-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 coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Coumarans |
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| Sub Class | Not Available |
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| Direct Parent | Coumarans |
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| Alternative Parents | |
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| Substituents | - Coumaran
- Anisole
- Styrene
- Alkyl aryl ether
- Benzenoid
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Ether
- Oxacycle
- Alcohol
- Hydrocarbon derivative
- Primary alcohol
- Organosulfur compound
- Organooxygen compound
- Organic oxygen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic 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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