Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 10:35:14 UTC |
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Updated at | 2022-09-02 10:35:14 UTC |
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NP-MRD ID | NP0153858 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,4ar,6r,7s,7ar)-7-hydroxy-7-(hydroxymethyl)-6-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate |
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Description | (1R,4aR,6R,7S,7aR)-7-hydroxy-7-(hydroxymethyl)-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. (1r,4ar,6r,7s,7ar)-7-hydroxy-7-(hydroxymethyl)-6-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoate is found in Viburnum luzonicum. Based on a literature review very few articles have been published on (1R,4aR,6R,7S,7aR)-7-hydroxy-7-(hydroxymethyl)-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate. |
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Structure | CC(C)CC(=O)O[C@H]1OC=C(CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C[C@@H](OC(=O)\C=C\C3=CC=C(O)C=C3)[C@@](O)(CO)[C@H]12 InChI=1S/C30H40O14/c1-15(2)9-23(35)44-28-24-19(17(12-40-28)13-41-29-27(38)26(37)25(36)20(11-31)42-29)10-21(30(24,39)14-32)43-22(34)8-5-16-3-6-18(33)7-4-16/h3-8,12,15,19-21,24-29,31-33,36-39H,9-11,13-14H2,1-2H3/b8-5+/t19-,20-,21+,24-,25-,26+,27-,28+,29-,30-/m0/s1 |
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Synonyms | Value | Source |
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(1R,4AR,6R,7S,7ar)-7-hydroxy-7-(hydroxymethyl)-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoic acid | Generator |
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Chemical Formula | C30H40O14 |
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Average Mass | 624.6360 Da |
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Monoisotopic Mass | 624.24181 Da |
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IUPAC Name | (1R,4aR,6R,7S,7aR)-7-hydroxy-7-(hydroxymethyl)-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate |
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Traditional Name | (1R,4aR,6R,7S,7aR)-7-hydroxy-7-(hydroxymethyl)-6-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)CC(=O)O[C@H]1OC=C(CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2C[C@@H](OC(=O)\C=C\C3=CC=C(O)C=C3)[C@@](O)(CO)[C@H]12 |
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InChI Identifier | InChI=1S/C30H40O14/c1-15(2)9-23(35)44-28-24-19(17(12-40-28)13-41-29-27(38)26(37)25(36)20(11-31)42-29)10-21(30(24,39)14-32)43-22(34)8-5-16-3-6-18(33)7-4-16/h3-8,12,15,19-21,24-29,31-33,36-39H,9-11,13-14H2,1-2H3/b8-5+/t19-,20-,21+,24-,25-,26+,27-,28+,29-,30-/m0/s1 |
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InChI Key | VUZLGISBPIEZOX-NQWOKMPVSA-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 terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. |
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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 | Terpene glycosides |
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Direct Parent | Terpene glycosides |
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Alternative Parents | |
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Substituents | - Terpene glycoside
- Coumaric acid ester
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hexose monosaccharide
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Glycosyl compound
- Iridoid-skeleton
- O-glycosyl compound
- Aromatic monoterpenoid
- Bicyclic monoterpenoid
- Monoterpenoid
- Styrene
- Fatty acid ester
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Fatty acyl
- Oxane
- Dicarboxylic acid or derivatives
- Monosaccharide
- Cyclic alcohol
- Tertiary alcohol
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Secondary alcohol
- Carboxylic acid ester
- Polyol
- Acetal
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Alcohol
- Primary alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- 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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