Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 03:43:58 UTC |
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Updated at | 2022-09-07 03:43:58 UTC |
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NP-MRD ID | NP0243225 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7-[({3-[7-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid |
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Description | 7-[({3-[7-Hydroxy-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid belongs to the class of organic compounds known as c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position. 7-[({3-[7-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,7ah-cyclopenta[c]pyran-4-carboxylic acid is found in Scyphiphora hydrophyllacea. 7-[({3-[7-Hydroxy-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(O)=CC(=C1)C1OC2=C(O)C=C(C=CC(=O)OCC3=CCC4C3C(OC3OC(CO)C(O)C(O)C3O)OC=C4C(O)=O)C=C2C1CO InChI=1S/C35H38O16/c1-46-19-9-17(8-18(38)10-19)31-22(11-36)21-6-15(7-24(39)32(21)50-31)2-5-26(40)47-13-16-3-4-20-23(33(44)45)14-48-34(27(16)20)51-35-30(43)29(42)28(41)25(12-37)49-35/h2-3,5-10,14,20,22,25,27-31,34-39,41-43H,4,11-13H2,1H3,(H,44,45) |
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Synonyms | Value | Source |
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7-[({3-[7-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylate | Generator |
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Chemical Formula | C35H38O16 |
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Average Mass | 714.6730 Da |
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Monoisotopic Mass | 714.21599 Da |
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IUPAC Name | 7-[({3-[7-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid |
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Traditional Name | 7-[({3-[7-hydroxy-2-(3-hydroxy-5-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl}oxy)methyl]-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(O)=CC(=C1)C1OC2=C(O)C=C(C=CC(=O)OCC3=CCC4C3C(OC3OC(CO)C(O)C(O)C3O)OC=C4C(O)=O)C=C2C1CO |
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InChI Identifier | InChI=1S/C35H38O16/c1-46-19-9-17(8-18(38)10-19)31-22(11-36)21-6-15(7-24(39)32(21)50-31)2-5-26(40)47-13-16-3-4-20-23(33(44)45)14-48-34(27(16)20)51-35-30(43)29(42)28(41)25(12-37)49-35/h2-3,5-10,14,20,22,25,27-31,34-39,41-43H,4,11-13H2,1H3,(H,44,45) |
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InChI Key | WJIBQUKBEVAHAF-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 c19-gibberellin 6-carboxylic acids. These are c19-gibberellins with a carboxyl group at the 6-position. |
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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 | Diterpenoids |
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Direct Parent | C19-gibberellin 6-carboxylic acids |
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Alternative Parents | |
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Substituents | - 20-norgibberellane-6-carboxylic acid
- 2-hydroxy,20-norgibberellane
- Diterpene lactone
- Caprolactone
- Oxepane
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Cyclic alcohol
- Tetrahydrofuran
- Tertiary alcohol
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organooxygen compound
- 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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