Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 09:56:03 UTC |
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Updated at | 2022-09-12 09:56:03 UTC |
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NP-MRD ID | NP0327392 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,5r,6r,8s,9s,10s,13s,14r,15s)-8-hydroxy-5-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]hexadec-2-en-14-yl (2z)-2-methylbut-2-enoate |
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Description | (1R,5R,6R,8S,9S,10S,13S,14R,15S)-8-hydroxy-5-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]Hexadec-2-en-14-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. Based on a literature review very few articles have been published on (1R,5R,6R,8S,9S,10S,13S,14R,15S)-8-hydroxy-5-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0¹,⁶.0²,¹³.0¹⁰,¹⁵]Hexadec-2-en-14-yl (2Z)-2-methylbut-2-enoate. |
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Structure | C\C=C(\C)C(=O)O[C@@H]1[C@H]2C[C@]34[C@H]5C[C@H](O)[C@@H]3[C@@]2(C)C(=O)O[C@H]1C4=CO[C@@H]5OC(=O)CC(C)(C)O InChI=1S/C25H32O9/c1-6-11(2)20(28)33-17-13-8-25-12-7-15(26)19(25)24(13,5)22(29)34-18(17)14(25)10-31-21(12)32-16(27)9-23(3,4)30/h6,10,12-13,15,17-19,21,26,30H,7-9H2,1-5H3/b11-6-/t12-,13+,15-,17+,18-,19+,21+,24-,25+/m0/s1 |
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Synonyms | Value | Source |
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(1R,5R,6R,8S,9S,10S,13S,14R,15S)-8-Hydroxy-5-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0,.0,.0,]hexadec-2-en-14-yl (2Z)-2-methylbut-2-enoic acid | Generator |
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Chemical Formula | C25H32O9 |
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Average Mass | 476.5220 Da |
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Monoisotopic Mass | 476.20463 Da |
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IUPAC Name | (1R,5R,6R,8S,9S,10S,13S,14R,15S)-8-hydroxy-5-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0^{1,6}.0^{2,13}.0^{10,15}]hexadec-2-en-14-yl (2Z)-2-methylbut-2-enoate |
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Traditional Name | (1R,5R,6R,8S,9S,10S,13S,14R,15S)-8-hydroxy-5-[(3-hydroxy-3-methylbutanoyl)oxy]-10-methyl-11-oxo-4,12-dioxapentacyclo[7.7.0.0^{1,6}.0^{2,13}.0^{10,15}]hexadec-2-en-14-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]2C[C@]34[C@H]5C[C@H](O)[C@@H]3[C@@]2(C)C(=O)O[C@H]1C4=CO[C@@H]5OC(=O)CC(C)(C)O |
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InChI Identifier | InChI=1S/C25H32O9/c1-6-11(2)20(28)33-17-13-8-25-12-7-15(26)19(25)24(13,5)22(29)34-18(17)14(25)10-31-21(12)32-16(27)9-23(3,4)30/h6,10,12-13,15,17-19,21,26,30H,7-9H2,1-5H3/b11-6-/t12-,13+,15-,17+,18-,19+,21+,24-,25+/m0/s1 |
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InChI Key | YFICAUKQIDAHTG-RNCKIAQMSA-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 | Not Available |
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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
- Caprolactone
- Delta valerolactone
- Fatty acid ester
- Delta_valerolactone
- Oxepane
- Fatty acyl
- Oxane
- Cyclic alcohol
- Alpha,beta-unsaturated carboxylic ester
- Tertiary alcohol
- Enoate ester
- Lactone
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Alcohol
- Organic oxygen compound
- 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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