Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 00:36:11 UTC |
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Updated at | 2022-09-02 00:36:12 UTC |
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NP-MRD ID | NP0145409 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetic acid |
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Description | 2-{6-[5-(5-{[4-(Acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-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. It was first documented in 1994 (PMID: 36044657). Based on a literature review a significant number of articles have been published on 2-{6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetic acid (PMID: 36045005) (PMID: 36045004) (PMID: 36045003) (PMID: 36045002). |
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Structure | CC(OC(C)=O)C=CC(O)=NC1CC(C)C(CC=C(C)C=CC2OC(CC(O)=O)CC(O)(CCl)C2O)OC1C InChI=1S/C28H42ClNO9/c1-16(7-10-24-27(35)28(36,15-29)14-21(39-24)13-26(33)34)6-9-23-17(2)12-22(19(4)38-23)30-25(32)11-8-18(3)37-20(5)31/h6-8,10-11,17-19,21-24,27,35-36H,9,12-15H2,1-5H3,(H,30,32)(H,33,34) |
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Synonyms | Value | Source |
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2-{6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetate | Generator |
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Chemical Formula | C28H42ClNO9 |
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Average Mass | 572.0900 Da |
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Monoisotopic Mass | 571.25481 Da |
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IUPAC Name | 2-{6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetic acid |
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Traditional Name | {6-[5-(5-{[4-(acetyloxy)-1-hydroxypent-2-en-1-ylidene]amino}-3,6-dimethyloxan-2-yl)-3-methylpenta-1,3-dien-1-yl]-4-(chloromethyl)-4,5-dihydroxyoxan-2-yl}acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(OC(C)=O)C=CC(O)=NC1CC(C)C(CC=C(C)C=CC2OC(CC(O)=O)CC(O)(CCl)C2O)OC1C |
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InChI Identifier | InChI=1S/C28H42ClNO9/c1-16(7-10-24-27(35)28(36,15-29)14-21(39-24)13-26(33)34)6-9-23-17(2)12-22(19(4)38-23)30-25(32)11-8-18(3)37-20(5)31/h6-8,10-11,17-19,21-24,27,35-36H,9,12-15H2,1-5H3,(H,30,32)(H,33,34) |
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InChI Key | GAXKYFBEYVVCBB-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 | Not Available |
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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
- Dicarboxylic acid or derivatives
- Monosaccharide
- Oxane
- Tertiary alcohol
- 1,2-diol
- Carboxylic acid ester
- Chlorohydrin
- Halohydrin
- Secondary alcohol
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Oxacycle
- Ether
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Alkyl chloride
- Organic oxide
- Hydrocarbon derivative
- Alkyl halide
- Organopnictogen compound
- Carbonyl group
- Organic nitrogen compound
- Alcohol
- Organohalogen compound
- Organochloride
- Organonitrogen compound
- 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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