Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 19:39:47 UTC |
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Updated at | 2022-09-10 19:39:47 UTC |
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NP-MRD ID | NP0304512 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,4'ar,5'r,5''r,6's,8's,8'ar)-8'-(acetyloxy)-5''-(furan-3-yl)-4'a,6'-dihydroxy-6'-methyl-2''-oxo-tetrahydro-2'h-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate |
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Description | [(2R,4'aR,5'R,5''R,6'S,8'S,8'aR)-8'-(acetyloxy)-5''-(furan-3-yl)-4'a,6'-dihydroxy-6'-methyl-2''-oxo-octahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-yl]methyl acetate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. (2r,4'ar,5'r,5''r,6's,8's,8'ar)-8'-(acetyloxy)-5''-(furan-3-yl)-4'a,6'-dihydroxy-6'-methyl-2''-oxo-tetrahydro-2'h-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate is found in Teucrium sandrasicum. Based on a literature review very few articles have been published on [(2R,4'aR,5'R,5''R,6'S,8'S,8'aR)-8'-(acetyloxy)-5''-(furan-3-yl)-4'a,6'-dihydroxy-6'-methyl-2''-oxo-octahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-yl]methyl acetate. |
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Structure | CC(=O)OC[C@@]12[C@H](C[C@](C)(O)[C@]3(C[C@@H](OC3=O)C3=COC=C3)[C@@]1(O)CCC[C@]21CO1)OC(C)=O InChI=1S/C24H30O10/c1-14(25)31-13-23-18(33-15(2)26)10-20(3,28)22(24(23,29)7-4-6-21(23)12-32-21)9-17(34-19(22)27)16-5-8-30-11-16/h5,8,11,17-18,28-29H,4,6-7,9-10,12-13H2,1-3H3/t17-,18+,20+,21+,22-,23+,24+/m1/s1 |
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Synonyms | Value | Source |
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[(2R,4'AR,5'r,5''r,6's,8's,8'ar)-8'-(acetyloxy)-5''-(furan-3-yl)-4'a,6'-dihydroxy-6'-methyl-2''-oxo-octahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-yl]methyl acetic acid | Generator |
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Chemical Formula | C24H30O10 |
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Average Mass | 478.4940 Da |
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Monoisotopic Mass | 478.18390 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC[C@@]12[C@H](C[C@](C)(O)[C@]3(C[C@@H](OC3=O)C3=COC=C3)[C@@]1(O)CCC[C@]21CO1)OC(C)=O |
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InChI Identifier | InChI=1S/C24H30O10/c1-14(25)31-13-23-18(33-15(2)26)10-20(3,28)22(24(23,29)7-4-6-21(23)12-32-21)9-17(34-19(22)27)16-5-8-30-11-16/h5,8,11,17-18,28-29H,4,6-7,9-10,12-13H2,1-3H3/t17-,18+,20+,21+,22-,23+,24+/m1/s1 |
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InChI Key | PLNVNTKQZPPADC-WNYLPTBCSA-N |
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Experimental Spectra |
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| Not Available |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three 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 | Tricarboxylic acids and derivatives |
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Direct Parent | Tricarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tricarboxylic acid or derivatives
- Gamma butyrolactone
- Cyclic alcohol
- Furan
- Heteroaromatic compound
- Tetrahydrofuran
- Tertiary alcohol
- Carboxylic acid ester
- Lactone
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxygen compound
- 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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