| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:08:10 UTC |
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| Update date | 2019-11-26 03:02:55 UTC |
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| Primary ID | FDB008636 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Niaziminin B |
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| Description | Niaziminin B belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Niaziminin B is an extremely weak basic (essentially neutral) compound (based on its pKa). Niaziminin B has been detected, but not quantified in, a few different foods, such as fats and oils, green vegetables, and herbs and spices. This could make niaziminin b a potential biomarker for the consumption of these foods. |
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| CAS Number | 147821-51-0 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C18H25NO7S |
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| IUPAC name | 6-(4-{[(ethoxymethanethioyl)amino]methyl}phenoxy)-4,5-dihydroxy-2-methyloxan-3-yl acetate |
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| InChI Identifier | InChI=1S/C18H25NO7S/c1-4-23-18(27)19-9-12-5-7-13(8-6-12)26-17-15(22)14(21)16(10(2)24-17)25-11(3)20/h5-8,10,14-17,21-22H,4,9H2,1-3H3,(H,19,27) |
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| InChI Key | NZQNGCULBWTLGQ-UHFFFAOYSA-N |
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| Isomeric SMILES | CCOC(=S)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1 |
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| Average Molecular Weight | 399.459 |
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| Monoisotopic Molecular Weight | 399.135172849 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
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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 | Phenolic glycosides |
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| Alternative Parents | |
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| Substituents | - Phenolic glycoside
- Hexose monosaccharide
- O-glycosyl compound
- Phenoxy compound
- Phenol ether
- Monocyclic benzene moiety
- Monosaccharide
- Oxane
- Benzenoid
- 1,2-diol
- Carboxylic acid ester
- Secondary alcohol
- Acetal
- Carboximidic acid derivative
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Oxacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic oxide
- Hydrocarbon derivative
- Organopnictogen compound
- Carbonyl group
- Organonitrogen compound
- Organosulfur compound
- Organic nitrogen compound
- Alcohol
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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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 | | Type | Description | Splash Key | View |
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| Predicted GC-MS | Niaziminin B, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-052f-7569000000-9f6728fb2e5497fbfa12 | Spectrum | | Predicted GC-MS | Niaziminin B, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004i-9123760000-5f1f1a25c0f777329e70 | 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 | splash10-0ikd-3698300000-f2d0f87c46ae1fca0ccd | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-097i-0921000000-b37637c3bf437a3add89 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-1910000000-5dff3016c0fdd2b43b81 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000j-9216000000-46028c7c8c7a25437039 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08fr-9847000000-490d31affaf5bc552e3e | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0bt9-9520000000-886ecd2c416bbe7c8436 | 2016-08-03 | 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 | HMDB31945 |
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| CRC / DFC (Dictionary of Food Compounds) ID | DOL89-I:DON54-E |
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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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