Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 09:11:27 UTC |
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Updated at | 2022-09-07 09:11:27 UTC |
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NP-MRD ID | NP0247358 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4-(1-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl)-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3'a,6',7',7'a-tetrahydrospiro[furan-2,1'-indene]-4'-carboxylate |
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Description | Methyl 4-(1-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl)-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3'a,6',7',7'a-tetrahydro-5H-spiro[furan-2,1'-indene]-4'-carboxylate belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. methyl 4-(1-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl)-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3'a,6',7',7'a-tetrahydrospiro[furan-2,1'-indene]-4'-carboxylate is found in Plumeria obtusa. Methyl 4-(1-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl)-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3'a,6',7',7'a-tetrahydro-5H-spiro[furan-2,1'-indene]-4'-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C1=CCC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC21OC(=O)C(=C1)C(C)OC(=O)C=CC1=CC=C(O)C=C1 InChI=1S/C31H34O13/c1-15(41-23(34)10-5-16-3-6-17(33)7-4-16)20-13-31(44-29(20)39)12-11-18-19(28(38)40-2)8-9-21(24(18)31)42-30-27(37)26(36)25(35)22(14-32)43-30/h3-8,10-13,15,18,21-22,24-27,30,32-33,35-37H,9,14H2,1-2H3 |
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Synonyms | Value | Source |
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Methyl 4-(1-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl)-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3'a,6',7',7'a-tetrahydro-5H-spiro[furan-2,1'-indene]-4'-carboxylic acid | Generator |
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Chemical Formula | C31H34O13 |
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Average Mass | 614.6000 Da |
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Monoisotopic Mass | 614.19994 Da |
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IUPAC Name | methyl 4-(1-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl)-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3'a,6',7',7'a-tetrahydro-5H-spiro[furan-2,1'-indene]-4'-carboxylate |
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Traditional Name | methyl 4-(1-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}ethyl)-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3'a,6',7',7'a-tetrahydrospiro[furan-2,1'-indene]-4'-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=CCC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC21OC(=O)C(=C1)C(C)OC(=O)C=CC1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C31H34O13/c1-15(41-23(34)10-5-16-3-6-17(33)7-4-16)20-13-31(44-29(20)39)12-11-18-19(28(38)40-2)8-9-21(24(18)31)42-30-27(37)26(36)25(35)22(14-32)43-30/h3-8,10-13,15,18,21-22,24-27,30,32-33,35-37H,9,14H2,1-2H3 |
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InChI Key | UQODWLOBSWVVSA-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 fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. |
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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 | Fatty acyl glycosides |
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Direct Parent | Fatty acyl glycosides of mono- and disaccharides |
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Alternative Parents | |
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Substituents | - Fatty acyl glycoside of mono- or disaccharide
- Coumaric acid ester
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hexose monosaccharide
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Glycosyl compound
- O-glycosyl compound
- Tricarboxylic acid or derivatives
- Styrene
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Benzenoid
- Monocyclic benzene moiety
- Oxane
- 2-furanone
- Monosaccharide
- Methyl ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Dihydrofuran
- Secondary alcohol
- Carboxylic acid ester
- Lactone
- Organoheterocyclic compound
- Carboxylic acid derivative
- Polyol
- Acetal
- Oxacycle
- Organic oxide
- Organic oxygen compound
- Alcohol
- Primary alcohol
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- 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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