| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 23:14:52 UTC |
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| Update Date | 2016-11-09 01:18:20 UTC |
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| Accession Number | CHEM026806 |
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| Identification |
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| Common Name | Niazidin |
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| Class | Small Molecule |
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| Description | Constituent of the fresh pods of Moringa oleifera (horseradish tree). Niazidin is found in fats and oils, herbs and spices, and green vegetables. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 1-(Cyanooxy)-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methanimidothioate | Generator |
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| Chemical Formula | C15H18N2O6S |
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| Average Molecular Mass | 354.378 g/mol |
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| Monoisotopic Mass | 354.089 g/mol |
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| CAS Registry Number | 198969-42-5 |
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| IUPAC Name | (E)-1-(cyanooxy)-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methenimidothioic acid |
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| Traditional Name | (E)-1-(cyanooxy)-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methenimidothioic acid |
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| SMILES | CC1OC(OC2=CC=C(C\N=C(\S)OC#N)C=C2)C(O)C(O)C1O |
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| InChI Identifier | InChI=1S/C15H18N2O6S/c1-8-11(18)12(19)13(20)14(22-8)23-10-4-2-9(3-5-10)6-17-15(24)21-7-16/h2-5,8,11-14,18-20H,6H2,1H3,(H,17,24) |
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| InChI Key | NYQKSLDPYVPTRT-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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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
- Secondary alcohol
- Oxacycle
- Carboximidic acid derivative
- Organic cyanate
- Organoheterocyclic compound
- Acetal
- Organic 1,3-dipolar compound
- Polyol
- Propargyl-type 1,3-dipolar organic compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organosulfur compound
- Alcohol
- Organic nitrogen compound
- Organopnictogen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4r-9633000000-09b6f7b632b4e94dc13c | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive | splash10-0a4i-3762390000-59b97c30d2941ecb52c9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-2596000000-828802ec217ff9faa2a9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-0940000000-48549461da808a3bf151 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-2900000000-dfc9ae3edd54b719d68d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9234000000-100a3489e8abf0021fcf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08fr-4933000000-e514867ad6ab7c077947 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05g0-9820000000-59a9893a6392085e275c | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0031981 |
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| FooDB ID | FDB008674 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 73103389 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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