Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 03:59:28 UTC |
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Updated at | 2022-04-28 03:59:28 UTC |
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NP-MRD ID | NP0058659 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-Acetoxy-11,13-epoxy-2,4-dihydroxykleinifulgin |
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Description | (1R,2R,3S,4S,5R,7S,8S,9S,10S)-5-(acetyloxy)-2,4-dihydroxy-4,10-dimethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-8-{[(2R)-2-methylbutanoyl]oxy}-7-[(2R)-2-methyloxiran-2-yl]-11-oxabicyclo[8.1.0]Undecan-3-yl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 5-Acetoxy-11,13-epoxy-2,4-dihydroxykleinifulgin is found in Kleinia fulgens. Based on a literature review very few articles have been published on (1R,2R,3S,4S,5R,7S,8S,9S,10S)-5-(acetyloxy)-2,4-dihydroxy-4,10-dimethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-8-{[(2R)-2-methylbutanoyl]oxy}-7-[(2R)-2-methyloxiran-2-yl]-11-oxabicyclo[8.1.0]Undecan-3-yl (2Z)-2-methylbut-2-enoate. |
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Structure | CC[C@@H](C)C(=O)O[C@H]1[C@H](C[C@@H](OC(C)=O)[C@](C)(O)[C@@H](OC(=O)C(\C)=C/C)[C@H](O)[C@H]2O[C@]2(C)[C@H]1OC(=O)C(\C)=C/C)[C@]1(C)CO1 InChI=1S/C32H48O12/c1-11-16(4)27(35)41-23-20(30(8)15-39-30)14-21(40-19(7)33)31(9,38)24(42-28(36)17(5)12-2)22(34)25-32(10,44-25)26(23)43-29(37)18(6)13-3/h12-13,16,20-26,34,38H,11,14-15H2,1-10H3/b17-12-,18-13-/t16-,20+,21-,22+,23+,24+,25-,26+,30+,31+,32+/m1/s1 |
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Synonyms | Value | Source |
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(1R,2R,3S,4S,5R,7S,8S,9S,10S)-5-(Acetyloxy)-2,4-dihydroxy-4,10-dimethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-8-{[(2R)-2-methylbutanoyl]oxy}-7-[(2R)-2-methyloxiran-2-yl]-11-oxabicyclo[8.1.0]undecan-3-yl (2Z)-2-methylbut-2-enoic acid | Generator |
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Chemical Formula | C32H48O12 |
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Average Mass | 624.7240 Da |
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Monoisotopic Mass | 624.31458 Da |
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IUPAC Name | (1R,2R,3S,4S,5R,7S,8S,9S,10S)-5-(acetyloxy)-2,4-dihydroxy-4,10-dimethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-8-{[(2R)-2-methylbutanoyl]oxy}-7-[(2R)-2-methyloxiran-2-yl]-11-oxabicyclo[8.1.0]undecan-3-yl (2Z)-2-methylbut-2-enoate |
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Traditional Name | (1R,2R,3S,4S,5R,7S,8S,9S,10S)-5-(acetyloxy)-2,4-dihydroxy-4,10-dimethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-8-{[(2R)-2-methylbutanoyl]oxy}-7-[(2R)-2-methyloxiran-2-yl]-11-oxabicyclo[8.1.0]undecan-3-yl (2Z)-2-methylbut-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H](C)C(=O)O[C@H]1[C@H](C[C@@H](OC(C)=O)[C@](C)(O)[C@@H](OC(=O)C(\C)=C/C)[C@H](O)[C@H]2O[C@]2(C)[C@H]1OC(=O)C(\C)=C/C)[C@]1(C)CO1 |
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InChI Identifier | InChI=1S/C32H48O12/c1-11-16(4)27(35)41-23-20(30(8)15-39-30)14-21(40-19(7)33)31(9,38)24(42-28(36)17(5)12-2)22(34)25-32(10,44-25)26(23)43-29(37)18(6)13-3/h12-13,16,20-26,34,38H,11,14-15H2,1-10H3/b17-12-,18-13-/t16-,20+,21-,22+,23+,24+,25-,26+,30+,31+,32+/m1/s1 |
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InChI Key | UBDBQLDOKLPQJR-FLOFQLGFSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four 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 | Tetracarboxylic acids and derivatives |
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Direct Parent | Tetracarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tetracarboxylic acid or derivatives
- Fatty acid ester
- Fatty acyl
- Cyclitol or derivatives
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Ether
- Oxirane
- Dialkyl ether
- 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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