| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-08 06:12:22 UTC |
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| Updated at | 2022-09-08 06:12:22 UTC |
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| NP-MRD ID | NP0263123 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (11r)-11-[(2r,3s,7s,8e,10s,12r,13r,14r,16e)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid |
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| Description | (11R)-11-[(2R,3S,7S,8E,10S,12R,13R,14R,16E)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. (11r)-11-[(2r,3s,7s,8e,10s,12r,13r,14r,16e)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid is found in Sorangium cellulosum. Based on a literature review very few articles have been published on (11R)-11-[(2R,3S,7S,8E,10S,12R,13R,14R,16E)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid. |
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| Structure | C[C@H](CCCCCCCCCC(O)=O)[C@H]1OC(=O)\C(C)=C\C[C@@H](O)[C@@H](C)[C@H](O)C[C@H](O)\C(C)=C\[C@@H](C)CCC[C@@H]1C InChI=1S/C34H60O7/c1-23-15-14-17-25(3)33(24(2)16-12-10-8-7-9-11-13-18-32(38)39)41-34(40)26(4)19-20-29(35)28(6)31(37)22-30(36)27(5)21-23/h19,21,23-25,28-31,33,35-37H,7-18,20,22H2,1-6H3,(H,38,39)/b26-19+,27-21+/t23-,24+,25-,28+,29+,30-,31+,33+/m0/s1 |
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| Synonyms | | Value | Source |
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| (11R)-11-[(2R,3S,7S,8E,10S,12R,13R,14R,16E)-10,12,14-Trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoate | Generator |
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| Chemical Formula | C34H60O7 |
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| Average Mass | 580.8470 Da |
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| Monoisotopic Mass | 580.43390 Da |
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| IUPAC Name | (11R)-11-[(2R,3S,7S,8E,10S,12R,13R,14R,16E)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid |
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| Traditional Name | (11R)-11-[(2R,3S,7S,8E,10S,12R,13R,14R,16E)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H](CCCCCCCCCC(O)=O)[C@H]1OC(=O)\C(C)=C\C[C@@H](O)[C@@H](C)[C@H](O)C[C@H](O)\C(C)=C\[C@@H](C)CCC[C@@H]1C |
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| InChI Identifier | InChI=1S/C34H60O7/c1-23-15-14-17-25(3)33(24(2)16-12-10-8-7-9-11-13-18-32(38)39)41-34(40)26(4)19-20-29(35)28(6)31(37)22-30(36)27(5)21-23/h19,21,23-25,28-31,33,35-37H,7-18,20,22H2,1-6H3,(H,38,39)/b26-19+,27-21+/t23-,24+,25-,28+,29+,30-,31+,33+/m0/s1 |
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| InChI Key | ZXPXLPMFZDRZAV-ICGGCQLLSA-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 long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acids and conjugates |
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| Direct Parent | Long-chain fatty acids |
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| Alternative Parents | |
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| Substituents | - Long-chain fatty acid
- Macrolide
- Heterocyclic fatty acid
- Hydroxy fatty acid
- Dicarboxylic acid or derivatives
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic 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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