Record Information |
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Version | 1.0 |
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Created at | 2022-09-01 20:34:45 UTC |
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Updated at | 2022-09-01 20:34:45 UTC |
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NP-MRD ID | NP0142113 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)-1,4-dioxo-3h-naphthalen-2-yl]acetic acid |
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Description | 2-[5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)-1,4-dioxo-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). [5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)-1,4-dioxo-3h-naphthalen-2-yl]acetic acid is found in Arnebia hispidissima. Based on a literature review very few articles have been published on 2-[5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)-1,4-dioxo-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid. |
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Structure | CC(C)=CCC(O)C1(CC(O)=O)CC(=O)C2=C(O)C=CC(O)=C2C1=O InChI=1S/C18H20O7/c1-9(2)3-6-13(22)18(8-14(23)24)7-12(21)15-10(19)4-5-11(20)16(15)17(18)25/h3-5,13,19-20,22H,6-8H2,1-2H3,(H,23,24) |
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Synonyms | Value | Source |
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2-[5,8-Dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)-1,4-dioxo-1,2,3,4-tetrahydronaphthalen-2-yl]acetate | Generator |
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Chemical Formula | C18H20O7 |
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Average Mass | 348.3510 Da |
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Monoisotopic Mass | 348.12090 Da |
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IUPAC Name | 2-[5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)-1,4-dioxo-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid |
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Traditional Name | [5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-en-1-yl)-1,4-dioxo-3H-naphthalen-2-yl]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CCC(O)C1(CC(O)=O)CC(=O)C2=C(O)C=CC(O)=C2C1=O |
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InChI Identifier | InChI=1S/C18H20O7/c1-9(2)3-6-13(22)18(8-14(23)24)7-12(21)15-10(19)4-5-11(20)16(15)17(18)25/h3-5,13,19-20,22H,6-8H2,1-2H3,(H,23,24) |
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InChI Key | DXDKUSNRUQYNHG-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 naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Naphthoquinones |
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Direct Parent | Naphthoquinones |
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Alternative Parents | |
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Substituents | - Naphthoquinone
- Tetralin
- Medium-chain hydroxy acid
- Quinone
- Medium-chain fatty acid
- Aryl ketone
- Aryl alkyl ketone
- Branched fatty acid
- Hydroxy fatty acid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Fatty acyl
- Vinylogous acid
- Ketone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Hydrocarbon derivative
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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