Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 06:53:31 UTC |
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Update Date | 2016-11-09 01:16:09 UTC |
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Accession Number | CHEM020185 |
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Identification |
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Common Name | Menatetrenone |
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Class | Small Molecule |
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Description | A menaquinone whose side-chain contains 4 isoprene units in an all-trans-configuration. |
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Contaminant Sources | - FooDB Chemicals
- ToxCast & Tox21 Chemicals
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,4-naphthoquinone | ChEBI | 2-Methyl-3-geranylgeranyl-1,4-naphthoquinone | ChEBI | 2-Methyl-3-trans-tetraprenyl-1,4-naphthoquinone | ChEBI | Menaquinone 4 | ChEBI | Menaquinone K4 | ChEBI | Menatetrenona | ChEBI | Menatetrenonum | ChEBI | MK-4 | ChEBI | MK4 | ChEBI | Vitamin K2(20) | ChEBI | Vitamin MK 4 | ChEBI | Vitamin K2 | Kegg | Menaquinone-4 | ChEBI | (e,e,e)-Isomer OF menatetrenone | MeSH, HMDB | 2-Methyl-3-all-trans-tetraprenyl-1,4-naphthoquinone | MeSH, HMDB | Kefton-2 | MeSH, HMDB | Vitamin MK-4 | MeSH, HMDB | Vitamin K 2 | MeSH | Vitamin K quinone | MeSH | Menaquinone | MeSH | Menaquinones | MeSH |
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Chemical Formula | C31H40O2 |
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Average Molecular Mass | 444.659 g/mol |
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Monoisotopic Mass | 444.303 g/mol |
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CAS Registry Number | 863-61-6 |
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IUPAC Name | 2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-1,4-dihydronaphthalene-1,4-dione |
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Traditional Name | menatetrenone |
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SMILES | [H]\C(CC\C(C)=C(/[H])CC\C(C)=C(/[H])CC1=C(C)C(=O)C2=CC=CC=C2C1=O)=C(\C)CCC=C(C)C |
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InChI Identifier | InChI=1S/C31H40O2/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/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+ |
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InChI Key | DKHGMERMDICWDU-GHDNBGIDSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as menaquinones. These are vitamin K2 compounds consisting of a naphtho-1,4-quinone ring system, which is substituted at the 2-position by an isoprenyl side-chain, and usually, at the 3-position by a methyl group. |
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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 | Menaquinones |
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Alternative Parents | |
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Substituents | - Menaquinone
- 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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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-014l-9430000000-936e4020e35c79ab80a8 | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-014l-9430000000-936e4020e35c79ab80a8 | Spectrum | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-003r-7891050000-fb45abd0445fd13b3287 | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000900000-a5b1daed1e13ae9cdc49 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0101900000-63826c82750026b58641 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00fr-2925400000-e48e5e86379a4048f95e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000900000-87177730a5d4e2d424bb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000f-0902700000-70d2be403d22d9bb2275 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002s-2923100000-7822153ffca689168909 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0221900000-da2fa06091b3f02f7f62 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0550-0968100000-d9351f8233d2638c6648 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9673000000-f5a80c46af487a0ae786 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-2137900000-9bfb9ad4ac1145915e57 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0019-3419100000-17e116bda37eb38893dc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-007a-3901000000-9c3d341cbd4ad0feec93 | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | DB12148 |
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HMDB ID | HMDB0030017 |
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FooDB ID | FDB029792 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | CPD-9726 |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Menatetrenone |
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Chemspider ID | 4445530 |
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ChEBI ID | 78277 |
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PubChem Compound ID | 5282367 |
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Kegg Compound ID | C00828 |
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YMDB ID | Not Available |
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ECMDB ID | ECMDB21552 |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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