Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 20:52:26 UTC |
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Updated at | 2022-09-05 20:52:26 UTC |
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NP-MRD ID | NP0219768 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-(hydroxymethyl)-6-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,7-dienoic acid |
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Description | 2-(Hydroxymethyl)-6-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,7-dienoic acid belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. 2-(hydroxymethyl)-6-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,7-dienoic acid is found in Acacia concinna. 2-(Hydroxymethyl)-6-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,7-dienoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1OC(OC(C)(CCC=C(CO)C(O)=O)C=C)C(O)C(O)C1O InChI=1S/C16H26O8/c1-4-16(3,7-5-6-10(8-17)14(21)22)24-15-13(20)12(19)11(18)9(2)23-15/h4,6,9,11-13,15,17-20H,1,5,7-8H2,2-3H3,(H,21,22) |
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Synonyms | Value | Source |
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2-(Hydroxymethyl)-6-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,7-dienoate | Generator |
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Chemical Formula | C16H26O8 |
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Average Mass | 346.3760 Da |
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Monoisotopic Mass | 346.16277 Da |
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IUPAC Name | 2-(hydroxymethyl)-6-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,7-dienoic acid |
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Traditional Name | 2-(hydroxymethyl)-6-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]octa-2,7-dienoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1OC(OC(C)(CCC=C(CO)C(O)=O)C=C)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C16H26O8/c1-4-16(3,7-5-6-10(8-17)14(21)22)24-15-13(20)12(19)11(18)9(2)23-15/h4,6,9,11-13,15,17-20H,1,5,7-8H2,2-3H3,(H,21,22) |
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InChI Key | BIUQGDGSXUQICF-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 sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group. |
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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 | Sugar acids and derivatives |
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Alternative Parents | |
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Substituents | - Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Monocyclic monoterpenoid
- Monoterpenoid
- Medium-chain fatty acid
- Methyl-branched fatty acid
- Sugar acid
- Beta-hydroxy acid
- Branched fatty acid
- Heterocyclic fatty acid
- Hydroxy fatty acid
- Fatty acyl
- Unsaturated fatty acid
- Fatty acid
- Oxane
- Monosaccharide
- Hydroxy acid
- Secondary alcohol
- Organoheterocyclic compound
- Polyol
- Oxacycle
- Carboxylic acid derivative
- Carboxylic acid
- Acetal
- Monocarboxylic acid or derivatives
- Organic oxide
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Primary 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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