| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-05-07 18:47:45 UTC |
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| Update date | 2019-11-26 03:21:38 UTC |
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| Primary ID | FDB030195 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 1,6-anhydro-N-acetyl-β-muramate |
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| Description | 1,6-anhydro-n-acetyl-β-muramate is a member of the class of compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. 1,6-anhydro-n-acetyl-β-muramate is soluble (in water) and a weakly acidic compound (based on its pKa). 1,6-anhydro-n-acetyl-β-muramate can be found in a number of food items such as lovage, french plantain, ceylon cinnamon, and garden cress, which makes 1,6-anhydro-n-acetyl-β-muramate a potential biomarker for the consumption of these food products. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C11H16NO7 |
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| IUPAC name | N-[(1R,2S,3R,4R,5R)-3-[(1R)-1-carboxyethoxy]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]ethanecarboximidate |
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| InChI Identifier | InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/p-1/t4-,6-,7-,8-,9-,11-/m1/s1 |
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| InChI Key | ZFEGYUMHFZOYIY-YVNCZSHWSA-M |
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| Isomeric SMILES | C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1N=C(C)[O-])C(O)=O |
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| Average Molecular Weight | 274.2472 |
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| Monoisotopic Molecular Weight | 274.092676871 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Oxepanes |
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| Sub Class | Not Available |
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| Direct Parent | Oxepanes |
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| Alternative Parents | |
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| Substituents | - Oxepane
- Monosaccharide
- Oxane
- Meta-dioxolane
- Acetamide
- Carboxamide group
- Secondary alcohol
- Secondary carboxylic acid amide
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic anion
- Aliphatic heteropolycyclic compound
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| Molecular Framework | Aliphatic heteropolycyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Ontology | No ontology term |
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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 | Not Available |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ab9-0090000000-1e65084a62935b7e46bc | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zmi-3590000000-eed910643835c85b623c | 2019-02-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05i1-8900000000-467d3aaf3f79c5bbd13a | 2019-02-23 | View 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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| 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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