Record Information |
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Version | 1.0 |
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Creation Date | 2016-09-30 22:20:09 UTC |
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Update Date | 2020-06-04 22:45:52 UTC |
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BMDB ID | BMDB0000148 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | L-Glutamic acid |
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Description | L-Glutamic acid, also known as glutamate or acide glutamique, belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. L-Glutamic acid exists as a solid, possibly soluble (in water), and a very strong basic compound (based on its pKa) molecule. L-Glutamic acid exists in all living species, ranging from bacteria to humans. L-Glutamic acid participates in a number of enzymatic reactions, within cattle. In particular, N5-Formyl-THF and L-glutamic acid can be converted into tetrahydrofolic acid and N-formyl-L-glutamic acid; which is mediated by the enzyme formimidoyltransferase-cyclodeaminase. In addition, Tetrahydrofolic acid and L-glutamic acid can be converted into tetrahydrofolyl-[glu](2); which is catalyzed by the enzyme folylpolyglutamate synthase. In cattle, L-glutamic acid is involved in the metabolic pathway called the folate metabolism pathway. L-Glutamic acid is a potentially toxic compound. L-Glutamic acid has been found to be associated with several diseases known as irritable bowel syndrome, periodontal disease, ulcerative colitis, and diverticular disease; also l-glutamic acid has been linked to the inborn metabolic disorders including rett syndrome. |
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Structure | |
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Synonyms | Value | Source |
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(S)-2-Aminopentanedioic acid | ChEBI | (S)-Glutamic acid | ChEBI | Acide glutamique | ChEBI | Acido glutamico | ChEBI | Acidum glutamicum | ChEBI | E | ChEBI | Glu | ChEBI | Glutamate | ChEBI | GLUTAMIC ACID | ChEBI | L-Glu | ChEBI | L-Glutaminic acid | ChEBI | L-Glutaminsaeure | ChEBI | (S)-2-Aminopentanedioate | Generator | (S)-Glutamate | Generator | L-Glutaminate | Generator | L-Glutamate | Generator | (2S)-2-Aminopentanedioate | HMDB | (2S)-2-Aminopentanedioic acid | HMDB | (S)-(+)-Glutamate | HMDB | (S)-(+)-Glutamic acid | HMDB | 1-Amino-propane-1,3-dicarboxylate | HMDB | 1-Amino-propane-1,3-dicarboxylic acid | HMDB | 1-Aminopropane-1,3-dicarboxylate | HMDB | 1-Aminopropane-1,3-dicarboxylic acid | HMDB | 2-Aminoglutarate | HMDB | 2-Aminoglutaric acid | HMDB | 2-Aminopentanedioate | HMDB | 2-Aminopentanedioic acid | HMDB | a-Aminoglutarate | HMDB | a-Aminoglutaric acid | HMDB | a-Glutamate | HMDB | a-Glutamic acid | HMDB | Aciglut | HMDB | alpha-Aminoglutarate | HMDB | alpha-Aminoglutaric acid | HMDB | alpha-Glutamate | HMDB | alpha-Glutamic acid | HMDB | Aminoglutarate | HMDB | Aminoglutaric acid | HMDB | Glt | HMDB | Glusate | HMDB | Glut | HMDB | Glutacid | HMDB | Glutamicol | HMDB | Glutamidex | HMDB | Glutaminate | HMDB | Glutaminic acid | HMDB | Glutaminol | HMDB | Glutaton | HMDB | L-(+)-Glutamate | HMDB | L-(+)-Glutamic acid | HMDB | L-a-Aminoglutarate | HMDB | L-a-Aminoglutaric acid | HMDB | L-alpha-Aminoglutarate | HMDB | L-alpha-Aminoglutaric acid | HMDB | D Glutamate | HMDB | Glutamate, potassium | HMDB | Glutamic acid, (D)-isomer | HMDB | L Glutamic acid | HMDB | D-Glutamate | HMDB | L Glutamate | HMDB | Aluminum L glutamate | HMDB | Aluminum L-glutamate | HMDB | L-Glutamate, aluminum | HMDB | Potassium glutamate | HMDB | 2-Acetamido-2-deoxy-D-glucose | HMDB | D-GlcNAc | HMDB | N-Acetyl-D-glucosamine | HMDB | N-Acetylchitosamine | HMDB | N Acetyl D glucosamine | HMDB | 2 Acetamido 2 deoxy D glucose | HMDB | 2 Acetamido 2 deoxyglucose | HMDB | 2-Acetamido-2-deoxyglucose | HMDB | Acetylglucosamine | HMDB | 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oylglycine | HMDB | N-[(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl]glycine | HMDB | N-Choloylglycine | HMDB | 3a,7a,12a-Trihydroxy-5b-cholan-24-oylglycine | HMDB | 3Α,7α,12α-trihydroxy-5β-cholan-24-oylglycine | HMDB | N-[(3a,5b,7a,12a)-3,7,12-Trihydroxy-24-oxocholan-24-yl]glycine | HMDB | N-[(3Α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]glycine | HMDB | Glycocholate | HMDB | Glycine cholate | HMDB | Glycocholic acid, sodium salt | HMDB | Cholylglycine | HMDB | Glycocholate sodium | HMDB | 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid-24-glycine | HMDB | 3alpha,7alpha,12alpha-Trihydroxy-N-(carboxymethyl)-5beta-cholan-24-amide | HMDB | 3Α,7α,12α-trihydroxy-5β-cholanic acid-24-glycine | HMDB | 3Α,7α,12α-trihydroxy-N-(carboxymethyl)-5β-cholan-24-amide | HMDB | Glycoreductodehydrocholic acid | HMDB | Glycylcholate | HMDB | Glycylcholic acid | HMDB | N-(Carboxymethyl)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-amide | HMDB | N-(Carboxymethyl)-3α,7α,12α-trihydroxy-5β-cholan-24-amide | HMDB | N-Choloyl-glycine | HMDB | 3-Hydroxy-1,3,5(10)-estratrien-17-one | HMDB | Follicular hormone | HMDB | Folliculin | HMDB | Oestrone | HMDB | (+)-Estrone | HMDB | 1,3,5(10)-Estratrien-3-ol-17-one | HMDB | 3-Hydroxy-17-keto-estra-1,3,5-triene | HMDB | 3-Hydroxyestra-1,3,5(10)-trien-17-one | HMDB | 3-Hydroxyestra-1,3,5(10)-triene-17-one | HMDB | 3-Hydroxyoestra-1,3,5(10)-trien-17-one | HMDB | D1,3,5(10)-Estratrien-3-ol-17-one | HMDB | Estrone, (+-)-isomer | HMDB | Hyrex brand OF estrone | HMDB | Estrone, (9 beta)-isomer | HMDB | Estrovarin | HMDB | Kestrone | HMDB | Wehgen | HMDB | Estrone, (8 alpha)-isomer | HMDB | Hauck brand OF estrone | HMDB | Unigen | HMDB | Vortech brand OF estrone | HMDB | alpha,beta-Hydroxypropionic acid | HMDB | D-GroA | HMDB | R-Glyceric acid | HMDB | Glycerate | HMDB | (R)-Glycerate | HMDB | a,b-Hydroxypropionate | HMDB | a,b-Hydroxypropionic acid | HMDB | alpha,beta-Hydroxypropionate | HMDB | Α,β-hydroxypropionate | HMDB | Α,β-hydroxypropionic acid | HMDB | R-Glycerate | HMDB | (R)-Glyceric acid | HMDB | D-Glycerate | HMDB | D-Glyceric acid | HMDB | (2R)-2,3-Dihydroxypropanoic acid | HMDB | (R)-2,3-Dihydroxypropanoic acid | HMDB | D-2,3-Dihydroxypropanoic acid | HMDB | 1-Amino-2-hydroxyethane | HMDB | 2-Amino-1-ethanol | HMDB | 2-Amino-ethanol | HMDB | 2-Aminoethan-1-ol | HMDB | 2-Aminoethyl alcohol | HMDB | 2-Hydroxyethylamine | HMDB | Aethanolamin | HMDB | Aminoethanol | HMDB | beta-Aminoethanol | HMDB | beta-Aminoethyl alcohol | HMDB | beta-Ethanolamine | HMDB | beta-Hydroxyethylamine | HMDB | Colamine | HMDB | ETA | HMDB | Glycinol | HMDB | Hea | HMDB | MEA | HMDB | MONOETHANOLAMINE | HMDB | b-Aminoethanol | HMDB | Β-aminoethanol | HMDB | b-Aminoethyl alcohol | HMDB | Β-aminoethyl alcohol | HMDB | b-Ethanolamine | HMDB | Β-ethanolamine | HMDB | b-Hydroxyethylamine | HMDB | Β-hydroxyethylamine | HMDB | 2-Aminoethanol | HMDB | 2-Ethanolamine | HMDB | 2-Hydroxyethanamine | HMDB | Envision conditioner PDD 9020 | HMDB | Ethylolamine | HMDB | H-Glycinol | HMDB | Monoaethanolamin | HMDB | Olamine | HMDB | 2 Aminoethanol | HMDB | (3R,4S,5R)-5-[(1R)-1-Carboxy-2,2-difluoro-1-(phosphonooxy)ethoxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylate | HMDB | (1S)-2-[(3-O-b-D-Glucopyranosyl-b-D-galactopyranosyl)oxy]-1-{[(9E)-octadec-9-enoyloxy]methyl}ethyl (10E)-nonadec-10-enoate | HMDB | (1S)-2-[(3-O-b-D-Glucopyranosyl-b-D-galactopyranosyl)oxy]-1-{[(9E)-octadec-9-enoyloxy]methyl}ethyl (10E)-nonadec-10-enoic acid | HMDB | (1S)-2-[(3-O-beta-D-Glucopyranosyl-beta-D-galactopyranosyl)oxy]-1-{[(9E)-octadec-9-enoyloxy]methyl}ethyl (10E)-nonadec-10-enoic acid | HMDB | (1S)-2-[(3-O-Β-D-glucopyranosyl-β-D-galactopyranosyl)oxy]-1-{[(9E)-octadec-9-enoyloxy]methyl}ethyl (10E)-nonadec-10-enoate | HMDB | (1S)-2-[(3-O-Β-D-glucopyranosyl-β-D-galactopyranosyl)oxy]-1-{[(9E)-octadec-9-enoyloxy]methyl}ethyl (10E)-nonadec-10-enoic acid | HMDB |
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Chemical Formula | C5H9NO4 |
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Average Molecular Weight | 147.1293 |
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Monoisotopic Molecular Weight | 147.053157781 |
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IUPAC Name | (2S)-2-aminopentanedioic acid |
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Traditional Name | L-glutamic acid |
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CAS Registry Number | 56-86-0 |
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SMILES | N[C@@H](CCC(O)=O)C(O)=O |
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InChI Identifier | InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 |
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InChI Key | WHUUTDBJXJRKMK-VKHMYHEASA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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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 | Amino acids, peptides, and analogues |
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Direct Parent | Glutamic acid and derivatives |
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Alternative Parents | |
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Substituents | - Glutamic acid or derivatives
- Alpha-amino acid
- L-alpha-amino acid
- Amino fatty acid
- Dicarboxylic acid or derivatives
- Fatty acid
- Fatty acyl
- Amino acid
- Carboxylic acid
- Organic oxide
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Amine
- Organic nitrogen compound
- Hydrocarbon derivative
- 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
- Lysosome
- Mitochondria
- Myelin sheath
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Physical Properties |
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State | Solid |
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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 | 8.57 mg/mL | Not Available | LogP | -3.69 | 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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GC-MS | GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS) | splash10-0002-2950000000-2d6edc93ec5f8dee2223 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized) | splash10-002b-0940000000-4e285988bc537825d94d | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS) | splash10-00dj-9630000000-1ecc76aab86283892139 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-MS (2 TMS) | splash10-001i-8910000000-00f65ced0c55aa4ad169 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-MS (3 TMS) | splash10-0032-3980000000-3069de5b6c49e4176968 | View in MoNA |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0002-0790000000-79d3e289c22cb183faa1 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-EI-TOF (Non-derivatized) | splash10-0002-2950000000-2d6edc93ec5f8dee2223 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-EI-TOF (Non-derivatized) | splash10-002b-0940000000-4e285988bc537825d94d | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-EI-QQ (Non-derivatized) | splash10-00ea-6932100000-30d3f5dcc198a5971e96 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-EI-TOF (Non-derivatized) | splash10-00dj-9630000000-1ecc76aab86283892139 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-MS (Non-derivatized) | splash10-001i-8910000000-00f65ced0c55aa4ad169 | View in MoNA |
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GC-MS | GC-MS Spectrum - GC-MS (Non-derivatized) | splash10-0032-3980000000-3069de5b6c49e4176968 | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0znc-9300000000-f88e86b78a4cee99a2d4 | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-00di-8290000000-f99e03763f636e557887 | 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 (TMS_1_1) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 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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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | View in JSpectraViewer |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-003r-6900000000-95b0a084dc076f9c7b91 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-001i-9000000000-c37d4c80a14ec029ef63 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-0a59-9000000000-6f1888aa71bcb0adf76c | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-004j-0900000000-5fa8a338dcd2f2a6bdd2 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-004i-0900000000-16763200aa07f7629ad4 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-03di-3900000000-d9cfc5187aa799f6f978 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-0a4i-0900000000-10ee9a593e13550bec1c | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-0002-0900000000-4d045a3c1fc6e56f801b | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-001i-9000000000-c3c7f8f3754109a0c25b | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-004i-0900000000-48bfae26c69408b7f0ae | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive | splash10-0002-0900000000-82c2a681e7522a7bb1d1 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative | splash10-0002-0905010000-af1c9ec4d0062fa6960e | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative | splash10-01q9-9700000000-2b967b896a6e48914512 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative | splash10-004i-0900000000-1434321646181ea894a0 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative | splash10-00di-0900000000-11fadb2530828eedad8a | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative | splash10-006t-0941100000-07d051890cb1d9e5c856 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative | splash10-004i-9200000000-f8619d11f1f54d836bb1 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative | splash10-004i-0900000000-ea2dd00e79ef06e8dc04 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative | splash10-00di-0900000000-3e239d4014c95a2ef873 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative | splash10-0002-0900000000-b548959edce39d319cf4 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative | splash10-0udi-0900000000-40d901f655797db2cd0f | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative | splash10-0udi-1900000000-f997527a39900ac431c7 | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative | splash10-0udi-7900000000-60816f0601a4e6d25ffb | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative | splash10-0007-9000000000-6ee821f657c604d1afca | View in MoNA |
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LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive | splash10-000t-0900000000-7c02624abe56da9247a2 | 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 | 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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1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, experimental) | Not Available | View in JSpectraViewer |
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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 | 1H NMR Spectrum (1D, 500 MHz, H2O, experimental) | 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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Adipose Tissue | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Adrenal Medulla | Expected 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 | 85.1 uM | Not Specified | Not Specified | Normal | | details | Blood | Detected and Quantified | 1909 +/- 659 uM | Not Specified | Not Specified | Normal | | details | Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Blood | Detected and Quantified | 193-202 uM | Not Specified | Not Specified | Normal | | details | Blood | Detected and Quantified | 299.1 uM | Not Specified | Both | Normal | | details | Blood | Detected and Quantified | 174-198 uM | Not Specified | Not Specified | Normal | | details | Blood | Detected and Quantified | 92 +/- 19 uM | Not Specified | Not Specified | Normal | | details | Blood | Detected and Quantified | 35-39 uM | Not Specified | Not Specified | Normal | | details | Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Colostrum | Detected 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 | Intestine | 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 but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Liver | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Liver | Detected and Quantified | 6122-7999 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | Liver | Detected and Quantified | 4092 +/- 928 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | Longissimus Thoracis Muscle | Detected and Quantified | 425 +/- 180 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | Mammary Gland | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Mammary Gland | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Mammary Gland | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Mammary Gland | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 196.16 +/- 64.07 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 44 - 693 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 270 - 740 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 297 +/- 8 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 260 +/- 11 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 303 +/- 9 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 257 +/- 25 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 188.62 +/- 77.08 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 259 +/- 10 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 263 +/- 15 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 260 +/- 23 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 271 +/- 21 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 190.87 +/- 67.63 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 47577.199 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 47577.199 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 47577.199 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 47577.199 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 46217.851 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 46217.851 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected and Quantified | 46217.851 uM | Not Specified | Not Specified | Normal | | details | Milk | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Milk | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Milk | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Muscle | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Muscle | Detected and Quantified | 229.91 +/- 25.7 uM | Not Specified | Not Specified | Normal | | details | Muscle | Detected and Quantified | 241.62 +/- 45.32 uM | Not Specified | Not Specified | Normal | | details | Muscle | Detected and Quantified | 196-510 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | Muscle | Detected and Quantified | 393.05 +/- 31.17 uM | Not Specified | Not Specified | Normal | | details | Muscle | Detected and Quantified | 1690 +/- 210 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | Muscle | Detected and Quantified | 9830 +/- 1550 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | Muscle | Detected and Quantified | 8380 +/- 640 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | Muscle | Detected and Quantified | 9210 +/- 740 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | Muscle | Detected and Quantified | 489.03 +/- 20.47 uM | Not Specified | Not Specified | Normal | | details | Muscle | Detected and Quantified | 910 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | Muscle | Detected and Quantified | 80-104 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | Muscle | Detected and Quantified | 134-942 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 | Placenta | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Platelet | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Prostate Tissue | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 380 +/- 59 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 490 +/- 92 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 517 +/- 115 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 333 +/- 12 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 333 +/- 12 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 238-887 uM | 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 | 179-448 uM | 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 | 342 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 442 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 425 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 317 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 | 1702 +/- 471 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 379.4 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 490.1 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 516.5 uM | Not Specified | Not Specified | Normal | | details | Ruminal Fluid | Detected and Quantified | 361.4 uM | Not Specified | Not Specified | Normal | | details | Semen | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Semimembranosus Muscle | Detected and Quantified | 541 +/- 234 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | Spleen | Expected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details | Testis | Detected and Quantified | 1950-2430 nmol/g of tissue | Not Specified | Not Specified | Normal | | details | Testis | Detected and Quantified | 3270 +/- 702 nmol/g of tissue | Not Specified | Not Specified | Normal | | details |
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General References | - Klein MS, Almstetter MF, Schlamberger G, Nurnberger N, Dettmer K, Oefner PJ, Meyer HH, Wiedemann S, Gronwald W: Nuclear magnetic resonance and mass spectrometry-based milk metabolomics in dairy cows during early and late lactation. J Dairy Sci. 2010 Apr;93(4):1539-50. doi: 10.3168/jds.2009-2563. [PubMed:20338431 ]
- Klein MS, Buttchereit N, Miemczyk SP, Immervoll AK, Louis C, Wiedemann S, Junge W, Thaller G, Oefner PJ, Gronwald W: NMR metabolomic analysis of dairy cows reveals milk glycerophosphocholine to phosphocholine ratio as prognostic biomarker for risk of ketosis. J Proteome Res. 2012 Feb 3;11(2):1373-81. doi: 10.1021/pr201017n. Epub 2011 Dec 9. [PubMed:22098372 ]
- 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 ]
- Buitenhuis AJ, Sundekilde UK, Poulsen NA, Bertram HC, Larsen LB, Sorensen P: Estimation of genetic parameters and detection of quantitative trait loci for metabolites in Danish Holstein milk. J Dairy Sci. 2013 May;96(5):3285-95. doi: 10.3168/jds.2012-5914. Epub 2013 Mar 15. [PubMed:23497994 ]
- Lu J, Antunes Fernandes E, Paez Cano AE, Vinitwatanakhun J, Boeren S, van Hooijdonk T, van Knegsel A, Vervoort J, Hettinga KA: Changes in milk proteome and metabolome associated with dry period length, energy balance, and lactation stage in postparturient dairy cows. J Proteome Res. 2013 Jul 5;12(7):3288-96. doi: 10.1021/pr4001306. Epub 2013 Jun 5. [PubMed:23738862 ]
- Mung D, Li L: Development of Chemical Isotope Labeling LC-MS for Milk Metabolomics: Comprehensive and Quantitative Profiling of the Amine/Phenol Submetabolome. Anal Chem. 2017 Apr 18;89(8):4435-4443. doi: 10.1021/acs.analchem.6b03737. Epub 2017 Mar 28. [PubMed:28306241 ]
- 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.
- Fooddata+, The Technical University of Denmark (DTU) [Link]
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