Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:10:52 UTC |
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Update date | 2015-07-21 06:57:05 UTC |
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Primary ID | FDB022249 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | N-Acetyl-9-O-acetylneuraminic acid |
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Description | N-Acetyl-9-O-acetylneuraminic acid, also known as 9-anana or 9-O-acetylsialic acid, belongs to the class of organic compounds known as neuraminic acids. These are carbohydrate derivatives containing a neuraminic acid moiety. N-Acetyl-9-O-acetylneuraminic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make N-acetyl-9-O-acetylneuraminic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on N-Acetyl-9-O-acetylneuraminic acid. |
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CAS Number | 55717-54-9 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C13H21NO10 |
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IUPAC name | (2S,4S,5R,6R)-6-[(1R,2R)-3-(acetyloxy)-1,2-dihydroxypropyl]-5-acetamido-2,4-dihydroxyoxane-2-carboxylic acid |
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InChI Identifier | InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/t7-,8+,9+,10+,11+,13-/m0/s1 |
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InChI Key | NYWZBRWKDRMPAS-GRRZBWEESA-N |
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Isomeric SMILES | CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)COC(C)=O)C(O)=O |
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Average Molecular Weight | 351.3065 |
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Monoisotopic Molecular Weight | 351.116545897 |
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Classification |
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Description | Belongs to the class of organic compounds known as neuraminic acids. These are carbohydrate derivatives containing a neuraminic acid moiety. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Neuraminic acids |
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Alternative Parents | |
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Substituents | - Neuraminic acid
- C-glucuronide
- C-glycosyl compound
- Glycosyl compound
- Alpha-hydroxy acid
- Dicarboxylic acid or derivatives
- Hydroxy acid
- Pyran
- Oxane
- Carboxylic acid ester
- Hemiacetal
- Secondary alcohol
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxide
- Carbonyl group
- Alcohol
- Organonitrogen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Biological location: Source: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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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Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01po-7593000000-e05dad57fbe898c9de17 | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0100-8440369000-d72cce691c935b92e209 | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, TMS_2_14, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Acetyl-9-O-acetylneuraminic acid, TMS_2_15, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f8c-1049000000-25554e830e04693d86a8 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f7o-3494000000-8a8439b515628151ee44 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ox-9220000000-1cceb787b7141c820dbd | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0api-7895000000-b11db09415129c342d5c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052r-9110000000-dfddd11a074d59e9e2e9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9300000000-87e57d7d5d8fafcb6b76 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fl3-0096000000-516fba16d6cfe3b3e2a9 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-02u3-3293000000-afe865d9a50b2c046d7d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ox-9320000000-ab1a04933eac099d66cb | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-1029000000-6f5ac3ab81c24118c2fa | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9010000000-c8937ebf20fca5b2df75 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9200000000-ff47661534f1c51e56b0 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 110484 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 123962 |
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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 | HMDB00794 |
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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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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | |
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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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