Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:11:05 UTC |
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Update date | 2015-10-09 22:30:26 UTC |
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Primary ID | FDB022260 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | N-Acetyl-L-aspartic acid |
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Description | N-Acetylaspartic acid is a derivative of aspartic acid. It is the second most concentrated molecule in the brain after the amino acid glutamate. It is synthesized in neurons from the amino acid aspartate and acetyl coenzyme A. The various functions served by N-acetylaspartic acid are still under investigation, but the primary proposed functions include:
1) A neuronal osmolyte that is involved in fluid balance in the brain 2) A source of acetate for lipid and myelin synthesis in oligodendrocytes, the glial cells that myelinate neuronal axons 3) A precursor for the synthesis of the important neuronal dipeptide N-acetylaspartylglutamate 4)N-Acetylaspartic acid may also be involved in energy production from the amino acid glutamate in neuronal mitochondria. [HMDB] |
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CAS Number | 997-55-7 |
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Structure | |
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Synonyms | Synonym | Source |
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(S)-2-(Acetylamino)butanedioic acid | ChEBI | (S)-2-(Acetylamino)succinic acid | ChEBI | Acetyl-L-aspartic acid | ChEBI | Acetylaspartic acid | ChEBI | L-N-Acetylaspartic acid | ChEBI | N-Acetylaspartic acid | ChEBI | NAA | ChEBI | (S)-2-(Acetylamino)butanedioate | Generator | (S)-2-(Acetylamino)succinate | Generator | Acetyl-L-aspartate | Generator | Acetylaspartate | Generator | L-N-Acetylaspartate | Generator | N-Acetylaspartate | Generator | N-Acetyl-L-aspartate | Generator | (2S)-2-Acetamidobutanedioate | HMDB | (2S)-2-Acetamidobutanedioic acid | HMDB | N-Acetyl-S-aspartate | HMDB | N-Acetyl-S-aspartic acid | HMDB | N-Acetyl aspartate | HMDB | N-Acetylaspartate, monopotassium salt | HMDB | Acetyl aspartic acid | HMDB | (2S)-2-acetamidobutanedioate | hmdb | (2S)-2-acetamidobutanedioic acid | hmdb | (S)-2-(acetylamino)butanedioate | hmdb | (S)-2-(acetylamino)butanedioic acid | hmdb | (S)-2-(acetylamino)Succinate | Generator | (S)-2-(acetylamino)succinic acid | hmdb | Acetyl-l-aspartate | hmdb | Acetyl-l-aspartic acid | hmdb | L-n-acetylaspartate | hmdb | L-n-acetylaspartic acid | hmdb | N-acetyl-l-aspartate | hmdb | N-acetyl-l-aspartic acid | hmdb | N-acetyl-s-aspartate | hmdb | N-acetyl-s-aspartic acid | hmdb | N-acetylaspartate | hmdb | N-acetylaspartic acid | hmdb |
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Predicted Properties | |
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Chemical Formula | C6H9NO5 |
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IUPAC name | (2S)-2-acetamidobutanedioic acid |
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InChI Identifier | InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 |
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InChI Key | OTCCIMWXFLJLIA-BYPYZUCNSA-N |
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Isomeric SMILES | CC(=O)N[C@@H](CC(O)=O)C(O)=O |
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Average Molecular Weight | 175.1394 |
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Monoisotopic Molecular Weight | 175.048072403 |
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Classification |
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Description | Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic 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 | Aspartic acid and derivatives |
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Alternative Parents | |
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Substituents | - Aspartic acid or derivatives
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- N-acyl-l-alpha-amino acid
- Dicarboxylic acid or derivatives
- Fatty acid
- Acetamide
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organic oxide
- 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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Physiological effect | Health effect: |
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Disposition | Source: Biological location: |
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Role | Indirect biological role: Industrial application: Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Solid | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | N-Acetyl-L-aspartic acid, non-derivatized, GC-MS Spectrum | splash10-0cdi-0910000000-80f173aa655a9e8604b5 | Spectrum | GC-MS | N-Acetyl-L-aspartic acid, non-derivatized, GC-MS Spectrum | splash10-008a-0930000000-63ecd768773360e39272 | Spectrum | GC-MS | N-Acetyl-L-aspartic acid, 3 TMS, GC-MS Spectrum | splash10-001i-0950000000-beff64b09b14e79c535c | Spectrum | GC-MS | N-Acetyl-L-aspartic acid, non-derivatized, GC-MS Spectrum | splash10-0cdi-0910000000-80f173aa655a9e8604b5 | Spectrum | GC-MS | N-Acetyl-L-aspartic acid, non-derivatized, GC-MS Spectrum | splash10-008a-0930000000-63ecd768773360e39272 | Spectrum | GC-MS | N-Acetyl-L-aspartic acid, non-derivatized, GC-MS Spectrum | splash10-001i-0950000000-beff64b09b14e79c535c | Spectrum | GC-MS | N-Acetyl-L-aspartic acid, non-derivatized, GC-MS Spectrum | splash10-0pvj-0910000000-8952da198dfa2ecb7e21 | Spectrum | GC-MS | N-Acetyl-L-aspartic acid, non-derivatized, GC-MS Spectrum | splash10-01x1-0930000000-ac192f128bc253b6c299 | Spectrum | Predicted GC-MS | N-Acetyl-L-aspartic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000x-9400000000-e45e6641c1b4fdac03e7 | Spectrum | Predicted GC-MS | N-Acetyl-L-aspartic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dl-9541000000-1ca7edd5f216e4355383 | Spectrum | Predicted GC-MS | N-Acetyl-L-aspartic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-L-aspartic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-L-aspartic acid, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-L-aspartic acid, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-L-aspartic acid, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-L-aspartic acid, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-L-aspartic acid, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-L-aspartic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-L-aspartic acid, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-L-aspartic acid, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-L-aspartic acid, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-L-aspartic acid, TBDMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-L-aspartic acid, TBDMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-001i-2900000000-73b8786c25f0b59927c6 | Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-00dr-9000000000-f7f7d5d562cbcf3f69fa | Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-006x-9000000000-01988ea29217a99519e1 | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative | splash10-00di-0900000000-e8fc0d2735d5a8ce1818 | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative | splash10-000i-9800000000-10648516e9c8e71f36ec | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative | splash10-000i-9000000000-5a1edaf86830da3de4a6 | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative | splash10-0a4r-9000000000-be6d8862f50bbbceda29 | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative | splash10-0a4l-9000000000-d8e588abce3e75dbb9e6 | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-00di-0900000000-e8fc0d2735d5a8ce1818 | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-000i-9800000000-10648516e9c8e71f36ec | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-000i-9000000000-7d599142d42610746077 | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-0a4r-9000000000-be6d8862f50bbbceda29 | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-0a4l-9000000000-d8e588abce3e75dbb9e6 | Spectrum | MS/MS | LC-MS/MS Spectrum - , negative | splash10-000i-9600000000-f176de6becb0016bc74d | Spectrum | MS/MS | LC-MS/MS Spectrum - , positive | splash10-00or-1900000000-26dc8573491416b97a27 | Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-000i-9600000000-0cb75d9cdfce88068fbe | Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Negative | splash10-052r-9400000000-327e451ed714e29b3e49 | Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-004i-0900000000-7f8ca1d0dd5f77ffad96 | Spectrum | MS/MS | LC-MS/MS Spectrum - 30V, Negative | splash10-0a4r-9000000000-a67943ff273546b3c435 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0900000000-7208631bdea4f3ac52f6 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-06ei-7900000000-10e9adf8706f97c39bed | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-02h3-9200000000-fb40f9d409269d43e36c | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-05gi-0900000000-86f974a42eb88002ebd7 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-06si-3900000000-06245050379b733be566 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9100000000-e47b08fe049f17160867 | Spectrum |
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NMR | |
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External Links |
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ChemSpider ID | 58576 |
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ChEMBL ID | CHEMBL1162494 |
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KEGG Compound ID | C01042 |
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Pubchem Compound ID | 65065 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 16953 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB00812 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | 36685 |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | N-acetylaspartate |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Name | Gene Name | UniProt ID |
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Glycine N-acyltransferase | GLYAT | Q6IB77 | Glycine N-acyltransferase-like protein 1 | GLYATL1 | Q969I3 | Glycine N-acyltransferase-like protein 2 | GLYATL2 | Q8WU03 | Aspartoacylase | ASPA | P45381 | Aspartoacylase-2 | ACY3 | Q96HD9 |
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Pathways | |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | show |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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