Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 03:04:14 UTC |
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Updated at | 2022-09-12 03:04:14 UTC |
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NP-MRD ID | NP0323565 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [4-(dimethylamino)-6-(2-{2-[5-(6-ethyl-5-methyl-3,6-dihydro-2h-pyran-2-yl)-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl}ethenyl)-5-hydroxyoxan-2-yl]acetic acid |
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Description | 2-[4-(Dimethylamino)-6-(2-{2-[5-(6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl)-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl}ethenyl)-5-hydroxyoxan-2-yl]acetic acid belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. [4-(dimethylamino)-6-(2-{2-[5-(6-ethyl-5-methyl-3,6-dihydro-2h-pyran-2-yl)-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl}ethenyl)-5-hydroxyoxan-2-yl]acetic acid is found in Sorangium cellulosum. 2-[4-(Dimethylamino)-6-(2-{2-[5-(6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl)-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl}ethenyl)-5-hydroxyoxan-2-yl]acetic acid is a very strong basic compound (based on its pKa). |
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Structure | CCC1OC(CC=C1C)C(C)=CC(C)C=CC1C(C)C1C=CC1OC(CC(O)=O)CC(C1O)N(C)C InChI=1S/C30H47NO5/c1-8-26-19(3)10-13-27(36-26)20(4)15-18(2)9-11-23-21(5)24(23)12-14-28-30(34)25(31(6)7)16-22(35-28)17-29(32)33/h9-12,14-15,18,21-28,30,34H,8,13,16-17H2,1-7H3,(H,32,33) |
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Synonyms | Value | Source |
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2-[4-(Dimethylamino)-6-(2-{2-[5-(6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl)-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl}ethenyl)-5-hydroxyoxan-2-yl]acetate | Generator |
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Chemical Formula | C30H47NO5 |
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Average Mass | 501.7080 Da |
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Monoisotopic Mass | 501.34542 Da |
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IUPAC Name | 2-[4-(dimethylamino)-6-(2-{2-[5-(6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl)-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl}ethenyl)-5-hydroxyoxan-2-yl]acetic acid |
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Traditional Name | [4-(dimethylamino)-6-(2-{2-[5-(6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl)-3-methylhexa-1,4-dien-1-yl]-3-methylcyclopropyl}ethenyl)-5-hydroxyoxan-2-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC1OC(CC=C1C)C(C)=CC(C)C=CC1C(C)C1C=CC1OC(CC(O)=O)CC(C1O)N(C)C |
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InChI Identifier | InChI=1S/C30H47NO5/c1-8-26-19(3)10-13-27(36-26)20(4)15-18(2)9-11-23-21(5)24(23)12-14-28-30(34)25(31(6)7)16-22(35-28)17-29(32)33/h9-12,14-15,18,21-28,30,34H,8,13,16-17H2,1-7H3,(H,32,33) |
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InChI Key | KLTHMLORYIRDPP-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 c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | C-glycosyl compounds |
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Alternative Parents | |
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Substituents | - C-glycosyl compound
- Monosaccharide
- Oxane
- Pyran
- 1,2-aminoalcohol
- Amino acid or derivatives
- Amino acid
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Organic nitrogen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Amine
- 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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