Record Information |
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Version | 1.0 |
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Creation date | 2015-05-07 20:55:50 UTC |
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Update date | 2019-11-26 03:22:07 UTC |
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Primary ID | FDB031064 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | O-acetyl-L-serine |
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Description | O-acetyl-l-serine, also known as L-serine, acetate (ester) or (2s)-3-acetyloxy-2-aminopropanoate, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. O-acetyl-l-serine is soluble (in water) and a moderately acidic compound (based on its pKa). O-acetyl-l-serine can be found in a number of food items such as sorrel, summer savory, purslane, and cherimoya, which makes O-acetyl-l-serine a potential biomarker for the consumption of these food products. O-acetyl-l-serine can be found primarily in blood and urine, as well as in human prostate tissue. O-acetyl-l-serine exists in all living species, ranging from bacteria to humans. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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L-Serine, acetate (ester) | ChEBI | O3-Acetyl-L-serine | ChEBI | L-Serine, acetic acid (ester) | Generator | O-Acetyl-L-serine | HMDB | O-Acetyl-serine | HMDB | O-Acetylserine hydrobromide, (D)-isomer | HMDB | O-Acetylserine, (L)-isomer | HMDB | Serine acetate ester | HMDB | O-Acetylserine | MeSH |
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Predicted Properties | |
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Chemical Formula | C5H9NO4 |
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IUPAC name | (2S)-3-(acetyloxy)-2-aminopropanoic acid |
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InChI Identifier | InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 |
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InChI Key | VZXPDPZARILFQX-BYPYZUCNSA-N |
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Isomeric SMILES | CC(=O)OC[C@H](N)C(O)=O |
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Average Molecular Weight | 147.1293 |
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Monoisotopic Molecular Weight | 147.053157781 |
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Classification |
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Description | Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. |
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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 | L-alpha-amino acids |
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Alternative Parents | |
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Substituents | - L-alpha-amino acid
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Amino acid
- Carboxylic acid
- Hydrocarbon derivative
- Organopnictogen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Amine
- Organic oxide
- 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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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: |
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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 | Not Available | |
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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 | O-Acetyl-serine, 2 TMS, GC-MS Spectrum | splash10-01c0-0900000000-cbac2ae436dcca0d0251 | Spectrum | GC-MS | O-Acetyl-serine, 2 TMS, GC-MS Spectrum | splash10-01c0-0900000000-7c5ef6cc55e1a01984af | Spectrum | GC-MS | O-Acetyl-serine, 2 TMS, GC-MS Spectrum | splash10-00di-6900000000-f2863fb0291664c5ca21 | Spectrum | GC-MS | O-Acetyl-serine, 2 TMS, GC-MS Spectrum | splash10-00yi-0910000000-4eb5131c64279fbabbfb | Spectrum | GC-MS | O-Acetyl-serine, non-derivatized, GC-MS Spectrum | splash10-01c0-0900000000-cbac2ae436dcca0d0251 | Spectrum | GC-MS | O-Acetyl-serine, non-derivatized, GC-MS Spectrum | splash10-01c0-0900000000-7c5ef6cc55e1a01984af | Spectrum | GC-MS | O-Acetyl-serine, non-derivatized, GC-MS Spectrum | splash10-00di-6900000000-f2863fb0291664c5ca21 | Spectrum | GC-MS | O-Acetyl-serine, non-derivatized, GC-MS Spectrum | splash10-00yi-0910000000-4eb5131c64279fbabbfb | Spectrum | Predicted GC-MS | O-Acetyl-serine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-1a24fb3faa274e72fcc5 | Spectrum | Predicted GC-MS | O-Acetyl-serine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-9300000000-048d27b5feab5a974f8d | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive | splash10-052r-9700000000-798191f65808f670b0b8 | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-052r-9700000000-798191f65808f670b0b8 | Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF 35V, negative | splash10-0ai0-9000000000-48b5a588a0a890044838 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uea-3900000000-ef46289d46aa69d40d48 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udr-9700000000-221b830dc83fdf079527 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-52a79cff992a3a467f06 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-6900000000-4e0de865dfcc2446fe14 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9300000000-5a3f4b66b56fbaca505c | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9000000000-123b2507eee8f6a9f064 | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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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 | Not Available |
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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 | Not Available |
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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 | Not Available |
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Pathways | Not Available |
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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 | Not Available |
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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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