Record Information |
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Version | 2.0 |
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Created at | 2023-10-04 20:01:22 UTC |
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Updated at | 2024-09-03 04:17:23 UTC |
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NP-MRD ID | NP0331907 |
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Natural Product DOI | https://doi.org/10.57994/1018 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Acetomenaphthone |
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Description | Acetomenaphthone, also known as davitamon-K or acetomenadione, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Acetomenaphthone is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC1=CC(C)=C(OC(C)=O)C2=CC=CC=C12 InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3 |
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Synonyms | Value | Source |
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1, 4-Diacetoxy-2-methylnaphthalene | HMDB | 1,4-Diacetoxy-2-methylnaphthalene | HMDB | 1,4-Naphthalenediol, 2-methyl-, diacetate | HMDB | 2-Methyl-1,4-naphthohydroquinone diacetate | HMDB | 2-Methyl-1,4-naphthylene diacetate | HMDB | Acetomenadione | HMDB | Acetomenaphthone, ban | HMDB | Adaprin | HMDB | Davitamon-K | HMDB | Davitamon-K-oral | HMDB | Kapilin | HMDB | Kapilon | HMDB | Kappaxan | HMDB | Kativ powder | HMDB | Kayvite | HMDB | Menadiol di(acetate) | HMDB | Menadiol diacetate | HMDB | Pafavit | HMDB | Prokayvit oral | HMDB | Vitamin K diacetate | HMDB | Vitamin K4 | HMDB | Vitavel K | HMDB | Acetomenaphthone | HMDB |
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Chemical Formula | C15H14O4 |
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Average Mass | 258.2693 Da |
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Monoisotopic Mass | 258.08921 Da |
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IUPAC Name | 4-(acetyloxy)-2-methylnaphthalen-1-yl acetate |
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Traditional Name | vitamin K4 |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1=CC(C)=C(OC(C)=O)C2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C15H14O4/c1-9-8-14(18-10(2)16)12-6-4-5-7-13(12)15(9)19-11(3)17/h4-8H,1-3H3 |
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InChI Key | RYWSYCQQUDFMAU-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2023-10-04 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2023-10-04 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2023-10-04 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental) | bgnzk@missouri.edu | MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2023-10-04 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, CD3OD, experimental) | bgnzk@missouri.edu | MU Metabolomics Center, University of Missouri, Columbia. MO, USA | Dr. Bharat Goel | 2023-10-04 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 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 naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. |
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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 | Not Available |
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Direct Parent | Naphthalenes |
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Alternative Parents | |
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Substituents | - Naphthalene
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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