Record Information |
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Version | 1.0 |
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Created at | 2022-09-11 04:27:16 UTC |
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Updated at | 2022-09-11 04:27:16 UTC |
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NP-MRD ID | NP0309681 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-(4-bromobuta-1,3-dien-1-yl)-1-hydroxy-13-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one |
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Description | 5-(4-Bromobuta-1,3-dien-1-yl)-1-hydroxy-13-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]Pentadec-7-en-3-one 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. 5-(4-bromobuta-1,3-dien-1-yl)-1-hydroxy-13-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one is found in Dolabella auricularia. 5-(4-Bromobuta-1,3-dien-1-yl)-1-hydroxy-13-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]Pentadec-7-en-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1C(C)OC(OC2CC3(O)OC(CC(OC)C=C(C)CC(OC(=O)C3C)C=CC=CBr)C2C)C(OC)C1O InChI=1S/C29H45BrO10/c1-16-12-20(10-8-9-11-30)38-27(32)18(3)29(33)15-23(17(2)22(40-29)14-21(13-16)34-5)39-28-26(36-7)24(31)25(35-6)19(4)37-28/h8-11,13,17-26,28,31,33H,12,14-15H2,1-7H3 |
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Synonyms | Not Available |
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Chemical Formula | C29H45BrO10 |
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Average Mass | 633.5730 Da |
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Monoisotopic Mass | 632.21961 Da |
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IUPAC Name | 5-(4-bromobuta-1,3-dien-1-yl)-1-hydroxy-13-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one |
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Traditional Name | 5-(4-bromobuta-1,3-dien-1-yl)-1-hydroxy-13-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-9-methoxy-2,7,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one |
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CAS Registry Number | Not Available |
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SMILES | COC1C(C)OC(OC2CC3(O)OC(CC(OC)C=C(C)CC(OC(=O)C3C)C=CC=CBr)C2C)C(OC)C1O |
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InChI Identifier | InChI=1S/C29H45BrO10/c1-16-12-20(10-8-9-11-30)38-27(32)18(3)29(33)15-23(17(2)22(40-29)14-21(13-16)34-5)39-28-26(36-7)24(31)25(35-6)19(4)37-28/h8-11,13,17-26,28,31,33H,12,14-15H2,1-7H3 |
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InChI Key | PEEGMFDJRIRCQO-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
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Oxane
- Carboxylic acid ester
- Hemiacetal
- Lactone
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Dialkyl ether
- Ether
- Oxacycle
- Bromoalkene
- Haloalkene
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Vinyl bromide
- Vinyl halide
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Organohalogen compound
- Organobromide
- Organooxygen compound
- 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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