Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 08:17:26 UTC |
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Updated at | 2022-09-08 08:17:26 UTC |
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NP-MRD ID | NP0264674 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1s,2s,4s,5s,6r,10s)-5-{[(2s,3r,4r,5s,6s)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl (2e)-3-phenylprop-2-enoate |
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Description | Gmelinoside B belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. [(1s,2s,4s,5s,6r,10s)-5-{[(2s,3r,4r,5s,6s)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]dec-7-en-2-yl]methyl (2e)-3-phenylprop-2-enoate is found in Gmelina arborea. Based on a literature review very few articles have been published on Gmelinoside B. |
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Structure | C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(COC(=O)\C=C\C3=CC=CC=C3)[C@@H]3[C@H]2C=CO[C@H]3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O InChI=1S/C34H42O17/c1-15-23(39)28(46-16(2)36)29(47-17(3)37)33(45-15)49-27-19-11-12-43-31(50-32-26(42)25(41)24(40)20(13-35)48-32)22(19)34(30(27)51-34)14-44-21(38)10-9-18-7-5-4-6-8-18/h4-12,15,19-20,22-33,35,39-42H,13-14H2,1-3H3/b10-9+/t15-,19+,20+,22+,23-,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C34H42O17 |
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Average Mass | 722.6930 Da |
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Monoisotopic Mass | 722.24220 Da |
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IUPAC Name | [(1S,2S,4S,5S,6R,10S)-5-{[(2S,3R,4R,5S,6S)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-2-yl]methyl (2E)-3-phenylprop-2-enoate |
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Traditional Name | [(1S,2S,4S,5S,6R,10S)-5-{[(2S,3R,4R,5S,6S)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-2-yl]methyl (2E)-3-phenylprop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3O[C@]3(COC(=O)\C=C\C3=CC=CC=C3)[C@@H]3[C@H]2C=CO[C@H]3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O |
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InChI Identifier | InChI=1S/C34H42O17/c1-15-23(39)28(46-16(2)36)29(47-17(3)37)33(45-15)49-27-19-11-12-43-31(50-32-26(42)25(41)24(40)20(13-35)48-32)22(19)34(30(27)51-34)14-44-21(38)10-9-18-7-5-4-6-8-18/h4-12,15,19-20,22-33,35,39-42H,13-14H2,1-3H3/b10-9+/t15-,19+,20+,22+,23-,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+/m0/s1 |
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InChI Key | GHQLLZFMMRZCFN-MQXGKYASSA-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 cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Cinnamic acid esters |
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Direct Parent | Cinnamic acid esters |
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Alternative Parents | |
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Substituents | - Cinnamic acid ester
- Glycosyl compound
- O-glycosyl compound
- Tricarboxylic acid or derivatives
- Styrene
- Fatty acid ester
- Monocyclic benzene moiety
- Monosaccharide
- Fatty acyl
- Benzenoid
- Oxane
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Carboxylic acid derivative
- Polyol
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Primary alcohol
- 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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