Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 00:29:59 UTC |
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Updated at | 2022-09-06 00:29:59 UTC |
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NP-MRD ID | NP0222616 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 4,7-dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
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Description | 4,7-Dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]Octane-3,4,5-tricarboxylic acid belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. It was first documented in 2022 (PMID: 36075691). Based on a literature review a significant number of articles have been published on 4,7-dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]Octane-3,4,5-tricarboxylic acid (PMID: 36075690) (PMID: 36075689) (PMID: 36075688) (PMID: 36075687). |
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Structure | CCC(C)CCC(O)CC(=O)OC1C(O)C2(CCC(CO)=CC(C)CC3=CC=CC=C3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O InChI=1S/C32H44O14/c1-4-18(2)10-11-22(34)16-23(35)44-25-24(36)30(13-12-21(17-33)15-19(3)14-20-8-6-5-7-9-20)45-26(27(37)38)31(43,28(39)40)32(25,46-30)29(41)42/h5-9,15,18-19,22,24-26,33-34,36,43H,4,10-14,16-17H2,1-3H3,(H,37,38)(H,39,40)(H,41,42) |
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Synonyms | Value | Source |
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4,7-Dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate | Generator |
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Chemical Formula | C32H44O14 |
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Average Mass | 652.6900 Da |
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Monoisotopic Mass | 652.27311 Da |
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IUPAC Name | 4,7-dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
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Traditional Name | 4,7-dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)CCC(O)CC(=O)OC1C(O)C2(CCC(CO)=CC(C)CC3=CC=CC=C3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O |
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InChI Identifier | InChI=1S/C32H44O14/c1-4-18(2)10-11-22(34)16-23(35)44-25-24(36)30(13-12-21(17-33)15-19(3)14-20-8-6-5-7-9-20)45-26(27(37)38)31(43,28(39)40)32(25,46-30)29(41)42/h5-9,15,18-19,22,24-26,33-34,36,43H,4,10-14,16-17H2,1-3H3,(H,37,38)(H,39,40)(H,41,42) |
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InChI Key | OMEMVJMIOZAGTQ-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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Tetracarboxylic acids and derivatives |
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Direct Parent | Tetracarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Tetracarboxylic acid or derivatives
- Phenylpropane
- Fatty alcohol
- Ketal
- Oxepane
- Fatty acid ester
- Beta-hydroxy acid
- Fatty acyl
- Benzenoid
- Monosaccharide
- Hydroxy acid
- Monocyclic benzene moiety
- Alpha-hydroxy acid
- Meta-dioxane
- Tetrahydrofuran
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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