Identification |
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YMDB ID | YMDB01526 |
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Name | Phylloquinone |
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Species | Saccharomyces cerevisiae |
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Strain | Brewer's yeast |
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Description | Vitamin K1, also known as phytonadione or mephyton, belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position. Vitamin K1 is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | |
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Synonyms | - 1,4-Naphthoquinone, 2-methyl-3-phytyl-
- 2-Methyl-3-phythyl-1,4-naphthochinon
- 2-Methyl-3-phytyl-1,4-naphthochinon
- 2-methyl-3-phytyl-1,4-naphthoquinone
- 2-Methyl-3-phytyl-1,4-napthoquinone
- 2', 3'-trans-Vitamin K1
- 2',3'-trans-Vitamin K1
- 3-Phytylmenadione
- a-Phylloquinone
- alpha-Phylloquinone
- Fitomenadiona
- Fitomenadione
- Kephton
- Kinadion
- Konakion
- Mephyton
- Mono-Kay
- Monodion
- Phyllochinon
- Phyllochinonum
- Phylloquinone
- Phythyl-menadion
- Phytomenadione
- Phytomenadionum
- Phytonadione
- Phytonadionum
- Phytylmenadione
- trans-Phylloquinone
- Vitamin K
- vitamin k1
- Vitamin K1 (VAN)
- Vitamin K1(20)
- 2-Methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione
- Antihemorrhagic vitamin
- Aqua mephyton
- Aqua-mephytin
- Aquamephyton
- Combinal K1
- K-Ject
- Kativ N
- Synthex P
- Vitamin K 1
- Phyllohydroquinone
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CAS number | 84-80-0 |
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Weight | Average: 450.6957 Monoisotopic: 450.349780716 |
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InChI Key | MBWXNTAXLNYFJB-UHFFFAOYSA-N |
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InChI | InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3 |
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IUPAC Name | 2-methyl-3-[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione |
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Traditional IUPAC Name | vitamin k1 |
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Chemical Formula | C31H46O2 |
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SMILES | CC(C)CCCC(C)CCCC(C)CCCC(C)=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Quinone and hydroquinone lipids |
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Direct Parent | Vitamin K compounds |
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Alternative Parents | |
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Substituents | - Diterpenoid
- Naphthoquinone
- Naphthalene
- Aryl ketone
- Quinone
- Benzenoid
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | |
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Physical Properties |
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State | Solid |
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Charge | 0 |
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Melting point | -20 °C |
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Experimental Properties | Property | Value | Reference |
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Water Solubility | Not Available | PhysProp | LogP | Not Available | PhysProp |
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Predicted Properties | |
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Biological Properties |
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Cellular Locations | Not Available |
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Organoleptic Properties | Not Available |
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SMPDB Pathways | Not Available |
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KEGG Pathways | Not Available |
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SMPDB Reactions | Not Available |
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KEGG Reactions | Not Available |
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Concentrations |
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Intracellular Concentrations | Not Available |
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Extracellular Concentrations | Intracellular Concentration | Substrate | Growth Conditions | Strain | Citation |
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0.009 ± 0.0 µM | grape juice | anaerobic | Brewer's yeast | Alcoholic beverage, wine, table, red - U.S. Department of Agriculture, Agricultural Research Service. 2010. USDA National Nutrient Database for Standard Reference, Release 23. Nutrient Data Laboratory Home Page | Conversion Details Here |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-6895400000-254b168b019b1fc92c97 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0121900000-22d50aa41f7e3fa9b9da | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0apr-1679100000-60b28d715716b428496d | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4j-6592000000-1898f88b8876c5be2ea3 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000900000-20c987b9d7c887aaedea | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0101900000-ad51a9cf10696cc2c1cc | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0089-2924500000-7863f3ba8e25eb26d7e0 | JSpectraViewer | MS | Mass Spectrum (Electron Ionization) | splash10-0ug0-9860500000-a5cd1646f1fc838bc7d7 | JSpectraViewer | MoNA | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer |
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References |
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References: | - Alcoholic beverage, wine, table, red - U.S. Department of Agriculture, Agricultural Research Service. 2010. USDA National Nutrient Database for Standard Reference, Release 23. Nutrient Data Laboratory Home Page
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Synthesis Reference: | Araki, Shin; Murasawa, Hisashi; Tamura, Masanori. Manufacture of vitamin K with Bacillus natto and liquid media for it. Jpn. Kokai Tokkyo Koho (2002), 5 pp. |
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External Links: | |
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