Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 07:37:39 UTC |
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Updated at | 2022-09-12 07:37:39 UTC |
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NP-MRD ID | NP0326242 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,5-bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate |
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Description | 3,5-Bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 3,5-bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate is found in Scrophularia deserti. 3,5-Bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1OC(OC2C3OC3(CO)C3C2C=COC3OC2OC(COC(C)=O)C(O)C(O)C2O)C(OC(C)=O)C(OC(=O)C=CC2=CC=CC=C2)C1OC(C)=O InChI=1S/C36H44O18/c1-16-28(48-18(3)39)30(51-23(41)11-10-20-8-6-5-7-9-20)31(49-19(4)40)35(47-16)52-29-21-12-13-45-33(24(21)36(15-37)32(29)54-36)53-34-27(44)26(43)25(42)22(50-34)14-46-17(2)38/h5-13,16,21-22,24-35,37,42-44H,14-15H2,1-4H3 |
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Synonyms | Value | Source |
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3,5-Bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoic acid | Generator | 3,5-Bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoic acid | Generator |
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Chemical Formula | C36H44O18 |
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Average Mass | 764.7300 Da |
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Monoisotopic Mass | 764.25276 Da |
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IUPAC Name | 3,5-bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate |
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Traditional Name | 3,5-bis(acetyloxy)-2-{[10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl 3-phenylprop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CC1OC(OC2C3OC3(CO)C3C2C=COC3OC2OC(COC(C)=O)C(O)C(O)C2O)C(OC(C)=O)C(OC(=O)C=CC2=CC=CC=C2)C1OC(C)=O |
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InChI Identifier | InChI=1S/C36H44O18/c1-16-28(48-18(3)39)30(51-23(41)11-10-20-8-6-5-7-9-20)31(49-19(4)40)35(47-16)52-29-21-12-13-45-33(24(21)36(15-37)32(29)54-36)53-34-27(44)26(43)25(42)22(50-34)14-46-17(2)38/h5-13,16,21-22,24-35,37,42-44H,14-15H2,1-4H3 |
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InChI Key | HFCYLOMFVHFEMC-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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tetracarboxylic acids and derivatives |
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Direct Parent | Tetracarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tetracarboxylic acid or derivatives
- Cinnamic acid or derivatives
- Cinnamic acid ester
- Glycosyl compound
- O-glycosyl compound
- Styrene
- Fatty acid ester
- Monocyclic benzene moiety
- Fatty acyl
- Monosaccharide
- Benzenoid
- Oxane
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Primary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Organic oxide
- Organooxygen compound
- 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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