Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 03:40:55 UTC |
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Updated at | 2022-09-11 03:40:56 UTC |
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NP-MRD ID | NP0309226 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3r,4s,5r,6r)-2-{[(1ar,4r,4as,7r,7as,7bs)-1,1,4,7-tetramethyl-octahydro-1ah-cyclopropa[e]azulen-4-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl 3-methylpent-2-enoate |
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Description | (2S,3R,4S,5R,6R)-2-{[(1aS,1bS,2R,4aS,5R,7aR)-1,1,2,5-tetramethyl-decahydro-1H-cyclopropa[e]azulen-5-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl 3-methylpent-2-enoate 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. (2s,3r,4s,5r,6r)-2-{[(1ar,4r,4as,7r,7as,7bs)-1,1,4,7-tetramethyl-octahydro-1ah-cyclopropa[e]azulen-4-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl 3-methylpent-2-enoate is found in Calendula arvensis. Based on a literature review very few articles have been published on (2S,3R,4S,5R,6R)-2-{[(1aS,1bS,2R,4aS,5R,7aR)-1,1,2,5-tetramethyl-decahydro-1H-cyclopropa[e]azulen-5-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl 3-methylpent-2-enoate. |
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Structure | CCC(C)=CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1O[C@]1(C)CC[C@@H]2[C@H]([C@@H]3[C@H](C)CC[C@H]13)C2(C)C InChI=1S/C27H44O6/c1-8-14(2)13-19(28)32-24-23(30)22(29)16(4)31-25(24)33-27(7)12-11-18-21(26(18,5)6)20-15(3)9-10-17(20)27/h13,15-18,20-25,29-30H,8-12H2,1-7H3/t15-,16-,17+,18-,20-,21-,22+,23+,24-,25+,27-/m1/s1 |
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Synonyms | Value | Source |
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(2S,3R,4S,5R,6R)-2-{[(1as,1BS,2R,4as,5R,7ar)-1,1,2,5-tetramethyl-decahydro-1H-cyclopropa[e]azulen-5-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl 3-methylpent-2-enoic acid | Generator |
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Chemical Formula | C27H44O6 |
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Average Mass | 464.6430 Da |
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Monoisotopic Mass | 464.31379 Da |
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IUPAC Name | (2S,3R,4S,5R,6R)-2-{[(1aR,4R,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-decahydro-1H-cyclopropa[e]azulen-4-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl 3-methylpent-2-enoate |
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Traditional Name | (2S,3R,4S,5R,6R)-2-{[(1aR,4R,4aS,7R,7aS,7bS)-1,1,4,7-tetramethyl-octahydro-1aH-cyclopropa[e]azulen-4-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl 3-methylpent-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)=CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1O[C@]1(C)CC[C@@H]2[C@H]([C@@H]3[C@H](C)CC[C@H]13)C2(C)C |
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InChI Identifier | InChI=1S/C27H44O6/c1-8-14(2)13-19(28)32-24-23(30)22(29)16(4)31-25(24)33-27(7)12-11-18-21(26(18,5)6)20-15(3)9-10-17(20)27/h13,15-18,20-25,29-30H,8-12H2,1-7H3/t15-,16-,17+,18-,20-,21-,22+,23+,24-,25+,27-/m1/s1 |
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InChI Key | UQUYXFBISSCISA-DABRNRHCSA-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
- 5,10-cycloaromadendrane sesquiterpenoid
- Sesquiterpenoid
- Guaiane sesquiterpenoid
- Aromadendrane sesquiterpenoid
- Hexose monosaccharide
- O-glycosyl compound
- Glycosyl compound
- Fatty acid ester
- Fatty acyl
- Oxane
- Monosaccharide
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- 1,2-diol
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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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