Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 13:12:35 UTC |
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Updated at | 2022-09-07 13:12:35 UTC |
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NP-MRD ID | NP0250398 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3as,4s,5s,6s,7r,11ar)-5,6-dihydroxy-6,7,10-trimethyl-3-methylidene-2,9-dioxo-3ah,4h,5h,7h,11ah-furo[2,3-e]oxecin-4-yl (2z)-2-methylbut-2-enoate |
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Description | (3AS,4S,5S,6S,7R,11aR)-5,6-dihydroxy-6,7,10-trimethyl-3-methylidene-2,9-dioxo-2H,3H,3aH,4H,5H,6H,7H,9H,11aH-furo[2,3-e]oxecin-4-yl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. (3as,4s,5s,6s,7r,11ar)-5,6-dihydroxy-6,7,10-trimethyl-3-methylidene-2,9-dioxo-3ah,4h,5h,7h,11ah-furo[2,3-e]oxecin-4-yl (2z)-2-methylbut-2-enoate is found in Trichogonia villosa. Based on a literature review very few articles have been published on (3aS,4S,5S,6S,7R,11aR)-5,6-dihydroxy-6,7,10-trimethyl-3-methylidene-2,9-dioxo-2H,3H,3aH,4H,5H,6H,7H,9H,11aH-furo[2,3-e]oxecin-4-yl (2Z)-2-methylbut-2-enoate. |
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Structure | C\C=C(\C)C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)C2=C)\C=C(C)/C(=O)O[C@H](C)[C@@](C)(O)[C@H]1O InChI=1S/C20H26O8/c1-7-9(2)17(22)28-15-14-11(4)19(24)27-13(14)8-10(3)18(23)26-12(5)20(6,25)16(15)21/h7-8,12-16,21,25H,4H2,1-3,5-6H3/b9-7-,10-8-/t12-,13-,14+,15+,16+,20-/m1/s1 |
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Synonyms | Value | Source |
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(3AS,4S,5S,6S,7R,11ar)-5,6-dihydroxy-6,7,10-trimethyl-3-methylidene-2,9-dioxo-2H,3H,3ah,4H,5H,6H,7H,9H,11ah-furo[2,3-e]oxecin-4-yl (2Z)-2-methylbut-2-enoic acid | Generator |
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Chemical Formula | C20H26O8 |
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Average Mass | 394.4200 Da |
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Monoisotopic Mass | 394.16277 Da |
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IUPAC Name | (3aS,4S,5S,6S,7R,11aR)-5,6-dihydroxy-6,7,10-trimethyl-3-methylidene-2,9-dioxo-2H,3H,3aH,4H,5H,6H,7H,9H,11aH-furo[2,3-e]oxecin-4-yl (2Z)-2-methylbut-2-enoate |
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Traditional Name | (3aS,4S,5S,6S,7R,11aR)-5,6-dihydroxy-6,7,10-trimethyl-3-methylidene-2,9-dioxo-3aH,4H,5H,7H,11aH-furo[2,3-e]oxecin-4-yl (2Z)-2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | C\C=C(\C)C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)C2=C)\C=C(C)/C(=O)O[C@H](C)[C@@](C)(O)[C@H]1O |
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InChI Identifier | InChI=1S/C20H26O8/c1-7-9(2)17(22)28-15-14-11(4)19(24)27-13(14)8-10(3)18(23)26-12(5)20(6,25)16(15)21/h7-8,12-16,21,25H,4H2,1-3,5-6H3/b9-7-,10-8-/t12-,13-,14+,15+,16+,20-/m1/s1 |
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InChI Key | ISIOGBQKYACMTR-QIFMYIMYSA-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 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
- Oxocin
- Fatty acid ester
- Gamma butyrolactone
- Fatty acyl
- Tertiary alcohol
- Tetrahydrofuran
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- 1,2-diol
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- 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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