Record Information |
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Version | 1.0 |
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Creation Date | 2016-09-30 22:20:06 UTC |
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Update Date | 2020-06-04 20:52:42 UTC |
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BMDB ID | BMDB0000142 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Formic acid |
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Description | Formic acid, also known as formate or ameisensaeure, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Formic acid exists as a liquid, possibly soluble (in water), and a weakly acidic compound (based on its pKa) molecule. Formic acid exists in all living species, ranging from bacteria to humans. |
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Structure | |
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Synonyms | Value | Source |
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Acide formique | ChEBI | Ameisensaeure | ChEBI | Aminic acid | ChEBI | Bilorin | ChEBI | Formylic acid | ChEBI | H-COOH | ChEBI | HCO2H | ChEBI | HCOOH | ChEBI | Hydrogen carboxylic acid | ChEBI | Methanoic acid | ChEBI | Methoic acid | ChEBI | Aminate | Generator | Formylate | Generator | Hydrogen carboxylate | Generator | Methanoate | Generator | Methoate | Generator | Formate | Generator | Add-F | HMDB | Ameisensaure | HMDB | Collo-bueglatt | HMDB | Collo-didax | HMDB | Formira | HMDB | Formisoton | HMDB | Methanoic acid monomer | HMDB | Myrmicyl | HMDB | Sodium formate | HMDB | Sybest | HMDB | Wonderbond hardener m 600l | HMDB | Calcium formate | HMDB | Cobalt(II) formate dihydrate | HMDB | Formic acid, aluminum salt | HMDB | Formic acid, copper salt | HMDB | Formic acid, cromium (+3) salt | HMDB | Lithium formate | HMDB | Ammonium formate | HMDB | Formic acid, ammonium (4:1) salt | HMDB | Formic acid, ammonium salt | HMDB | Formic acid, calcium salt | HMDB | Formic acid, copper (+2) salt | HMDB | Formic acid, lead (+2) salt | HMDB | Formic acid, lead salt | HMDB | Formic acid, nickel salt | HMDB | Formic acid, potassium salt | HMDB | Formic acid, strontium salt | HMDB | Mafusol | HMDB | Ammonium tetraformate | HMDB | Formic acid, 14C-labeled | HMDB | Formic acid, cobalt (+2) salt | HMDB | Formic acid, copper, ammonium salt | HMDB | Formic acid, sodium salt | HMDB | Formic acid, sodium salt, 14C-labeled | HMDB | Formic acid, ammonium (2:1) salt | HMDB | Formic acid, cadmium salt | HMDB | Formic acid, cesium salt | HMDB | Formic acid, copper, nickel salt | HMDB | Formic acid, cromium (+3), sodium (4:1:1) salt | HMDB | Formic acid, lithium salt | HMDB | Formic acid, magnesium salt | HMDB | Formic acid, nickel (+2) salt | HMDB | Formic acid, rubidium salt | HMDB | Formic acid, sodium salt, 13C-labeled | HMDB | Formic acid, thallium (+1) salt | HMDB | Formic acid, zinc salt | HMDB | Nickel formate dihydrate | HMDB | Aluminum formate | HMDB | Potassium formate | HMDB | Strontium formate | HMDB | Lead formate | HMDB | Nickel formate | HMDB | Chromic formate | HMDB | Cobaltous formate | HMDB | Cupric formate | HMDB | Magnesium formate | HMDB | Zinc formate | HMDB |
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Chemical Formula | CH2O2 |
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Average Molecular Weight | 46.0254 |
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Monoisotopic Molecular Weight | 46.005479308 |
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IUPAC Name | formic acid |
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Traditional Name | formic acid |
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CAS Registry Number | 64-18-6 |
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SMILES | OC=O |
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InChI Identifier | InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3) |
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InChI Key | BDAGIHXWWSANSR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. |
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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 | Carboxylic acids |
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Direct Parent | Carboxylic acids |
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Alternative Parents | |
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Substituents | - Monocarboxylic acid or derivatives
- Carboxylic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Status | Detected and Quantified |
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Origin | |
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Biofunction | Not Available |
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Application | Not Available |
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Cellular locations | - Cytoplasm
- Endoplasmic reticulum
- Mitochondria
- Nucleus
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Physical Properties |
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State | Liquid |
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Experimental Properties | Property | Value | Reference |
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Melting Point | 8.4 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 1000.0 mg/mL | Not Available | LogP | -0.54 | HANSCH,C ET AL. (1995) |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9000000000-5d27bb312e37a2c8994f | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-0fmi-9200000000-2a89ba98485194acd75a | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | View in JSpectraViewer |
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LC-MS/MS | LC-MS/MS Spectrum - QqQ 4V, positive | splash10-0002-9000000000-a8fbddf8ca4197b30013 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - QqQ 5V, positive | splash10-0002-9000000000-98310116f8a2d6a969ce | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - QqQ 6V, positive | splash10-0002-9000000000-ec8753fd9790a3cf0be8 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - QqQ 7V, positive | splash10-0002-9000000000-121d1a025b72a70e412a | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - QqQ 8V, positive | splash10-0002-9000000000-5f1955dee7ab988e86dd | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - QqQ 9V, positive | splash10-0002-9000000000-f8e14272296ee06d19f4 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-9000000000-092f816e62c8d2f5d56e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9000000000-092f816e62c8d2f5d56e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9000000000-092f816e62c8d2f5d56e | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-9000000000-eb2207f7400e9144fff7 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9000000000-eb2207f7400e9144fff7 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-eb2207f7400e9144fff7 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-9000000000-d948d5d95ae14e701f57 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9000000000-d948d5d95ae14e701f57 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-d948d5d95ae14e701f57 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-9000000000-92190863fc6ae28a8789 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9000000000-92190863fc6ae28a8789 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9000000000-348f481062f48991a0aa | View in MoNA |
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MS | Mass Spectrum (Electron Ionization) | splash10-004j-9000000000-2e63b0c1e2e417b0d747 | View in MoNA |
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1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, experimental) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 125 MHz, H2O, experimental) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, experimental) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, D2O, experimental) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, D2O, experimental) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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2D NMR | [1H, 1H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental) | Not Available | View in JSpectraViewer |
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2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | Not Available | View in JSpectraViewer |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Blood | Detected and Quantified | 78 +/- 12 uM | Not Specified | Not Specified | Normal | | details | Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Brain | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Epidermis | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Fibroblasts | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Kidney | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Liver | Detected and Quantified | 1686 +/- 209 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | Longissimus Thoracis Muscle | Detected and Quantified | 533 +/- 316 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 15.9 (3.3 - 24) uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 117.40 +/- 1.66 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 12.9 (1.9 - 28) uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 17.7 (4.3 - 46) uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 160 (103 - 380) uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 15 +/- 1 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 16 +/- 1 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 15.6 +/- 0.3 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 16 +/- 1 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 116.44 +/- 1.93 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 115.20 +/- 2.75 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Muscle | Detected and Quantified | 110 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | Neuron | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Pancreas | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 160 +/- 46 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 60-655 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 110-123 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 337 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 320 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 258 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 321 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 20 +/- 4 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 159.7 +/- 45.8 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 162.9 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 158.8 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 275.7 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 159.7 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 163 +/- 33 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 160 +/- 45 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 276 +/- 104 uM | Not Specified | Not Specified | Normal | | details | Semimembranosus Muscle | Detected and Quantified | 723 +/- 184 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | Testis | Detected and Quantified | 823 +/- 240 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | Urine | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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General References | - Sundekilde UK, Gustavsson F, Poulsen NA, Glantz M, Paulsson M, Larsen LB, Bertram HC: Association between the bovine milk metabolome and rennet-induced coagulation properties of milk. J Dairy Sci. 2014 Oct;97(10):6076-84. doi: 10.3168/jds.2014-8304. Epub 2014 Jul 30. [PubMed:25087032 ]
- O'Callaghan TF, Vazquez-Fresno R, Serra-Cayuela A, Dong E, Mandal R, Hennessy D, McAuliffe S, Dillon P, Wishart DS, Stanton C, Ross RP: Pasture Feeding Changes the Bovine Rumen and Milk Metabolome. Metabolites. 2018 Apr 6;8(2). pii: metabo8020027. doi: 10.3390/metabo8020027. [PubMed:29642378 ]
- A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.
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