| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-12 14:08:38 UTC |
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| Updated at | 2022-09-12 14:08:38 UTC |
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| NP-MRD ID | NP0329605 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 2-(but-2-en-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10-hydroxy-5,11-dimethyl-8,12-dioxo-1-oxacyclododec-4-en-7-yl 3-methylbutanoate |
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| Description | Gulmirecin A belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 2-(but-2-en-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10-hydroxy-5,11-dimethyl-8,12-dioxo-1-oxacyclododec-4-en-7-yl 3-methylbutanoate is found in Pyxidicoccus fallax. Based on a literature review very few articles have been published on Gulmirecin A. |
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| Structure | CC=C(C)C1CC=C(C)C(OC2OC(CO)C(O)C2O)C(OC(=O)CC(C)C)C(=O)CC(O)C(C)C(=O)O1 InChI=1S/C27H42O11/c1-7-14(4)19-9-8-15(5)24(38-27-23(33)22(32)20(12-28)36-27)25(37-21(31)10-13(2)3)18(30)11-17(29)16(6)26(34)35-19/h7-8,13,16-17,19-20,22-25,27-29,32-33H,9-12H2,1-6H3 |
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| Synonyms | Not Available |
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| Chemical Formula | C27H42O11 |
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| Average Mass | 542.6220 Da |
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| Monoisotopic Mass | 542.27271 Da |
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| IUPAC Name | 2-(but-2-en-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10-hydroxy-5,11-dimethyl-8,12-dioxo-1-oxacyclododec-4-en-7-yl 3-methylbutanoate |
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| Traditional Name | 2-(but-2-en-2-yl)-6-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10-hydroxy-5,11-dimethyl-8,12-dioxo-1-oxacyclododec-4-en-7-yl 3-methylbutanoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC=C(C)C1CC=C(C)C(OC2OC(CO)C(O)C2O)C(OC(=O)CC(C)C)C(=O)CC(O)C(C)C(=O)O1 |
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| InChI Identifier | InChI=1S/C27H42O11/c1-7-14(4)19-9-8-15(5)24(38-27-23(33)22(32)20(12-28)36-27)25(37-21(31)10-13(2)3)18(30)11-17(29)16(6)26(34)35-19/h7-8,13,16-17,19-20,22-25,27-29,32-33H,9-12H2,1-6H3 |
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| InChI Key | BJWRCLLKJSLIRN-UHFFFAOYSA-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Macrolides and analogues |
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| Sub Class | Not Available |
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| Direct Parent | Macrolides and analogues |
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| Alternative Parents | |
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| Substituents | - Macrolide
- O-glycosyl compound
- Glycosyl compound
- Pentose monosaccharide
- Alpha-acyloxy ketone
- Fatty acid ester
- Fatty acyl
- Monosaccharide
- Dicarboxylic acid or derivatives
- Tetrahydrofuran
- Cyclic ketone
- Secondary alcohol
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen 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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