| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-27 01:45:24 UTC |
|---|
| Update Date | 2016-11-09 01:22:34 UTC |
|---|
| Accession Number | CHEM041933 |
|---|
| Identification |
|---|
| Common Name | 3''-deamino-3''-oxonicotianamine |
|---|
| Class | Small Molecule |
|---|
| Description | 3''-deamino-3''-oxonicotianamine is practically insoluble (in water) and a moderately acidic compound (based on its pKa). 3''-deamino-3''-oxonicotianamine can be found in a number of food items such as daikon radish, nutmeg, greenthread tea, and small-leaf linden, which makes 3''-deamino-3''-oxonicotianamine a potential biomarker for the consumption of these food products. |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C12H14N2O7 |
|---|
| Average Molecular Mass | 298.252 g/mol |
|---|
| Monoisotopic Mass | 298.081 g/mol |
|---|
| CAS Registry Number | Not Available |
|---|
| IUPAC Name | 2-carboxylato-1-{3-carboxylato-3-[(3-carboxylato-3-oxopropyl)azaniumyl]propyl}azetidin-1-ium-1-yl |
|---|
| Traditional Name | 2-carboxylato-1-{3-carboxylato-3-[(3-carboxylato-3-oxopropyl)ammonio]propyl}azetidin-1-ium-1-yl |
|---|
| SMILES | [O-]C(=O)C(CC[N+]1CCC1C([O-])=O)[N+]CCC(=O)C([O-])=O |
|---|
| InChI Identifier | InChI=1S/C12H17N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/q+2/p-3 |
|---|
| InChI Key | RPGJYKVCHUARBL-UHFFFAOYSA-K |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Carboxylic acids and derivatives |
|---|
| Sub Class | Amino acids, peptides, and analogues |
|---|
| Direct Parent | Alpha amino acids |
|---|
| Alternative Parents | |
|---|
| Substituents | - Alpha-amino acid
- Tricarboxylic acid or derivatives
- Azetidinecarboxylic acid
- Keto acid
- Alpha-keto acid
- Ketone
- Carboxylic acid salt
- Azetidine
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Organic anion
- Aliphatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aliphatic heteromonocyclic compounds |
|---|
| External Descriptors | |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0540-3090000000-bd5ab2174f66342934c8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-5290000000-b7dc3cbd9d59fbe2ea17 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0kor-8970000000-95ae04398433e17ac5c9 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | FDB030375 |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | Not Available |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
