| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 22:27:03 UTC |
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| Update Date | 2016-11-09 01:18:06 UTC |
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| Accession Number | CHEM025529 |
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| Identification |
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| Common Name | Nicotianamine |
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| Class | Small Molecule |
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| Description | The (S,S,S)-stereoisomer of nicotianamine. |
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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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| N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid | MeSH |
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| Chemical Formula | C12H21N3O6 |
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| Average Molecular Mass | 303.312 g/mol |
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| Monoisotopic Mass | 303.143 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (2S)-1-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid |
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| Traditional Name | (S,S,S)-nicotianamine |
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| SMILES | N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O |
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| InChI Identifier | InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 |
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| InChI Key | KRGPXXHMOXVMMM-CIUDSAMLSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Amino acids, peptides, and analogues |
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| Direct Parent | L-alpha-amino acids |
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| Alternative Parents | |
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| Substituents | - L-alpha-amino acid
- Tricarboxylic acid or derivatives
- Amino fatty acid
- Azetidinecarboxylic acid
- Fatty acyl
- Azetidine
- Tertiary amine
- Tertiary aliphatic amine
- Amino acid
- Organoheterocyclic compound
- Azacycle
- Carboxylic acid
- Secondary aliphatic amine
- Secondary amine
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Amine
- Organic nitrogen compound
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | |
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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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| GC-MS | GC-MS Spectrum - GC-MS (4 TMS) | splash10-000i-1951000000-8d5613fbdf3654bc2125 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0pb9-0191000000-515d89288f4f60ece519 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0bt9-2490000000-2c02458352c72287fe47 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0bt9-6930000000-ce55b78c9ce426cdb831 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0zfr-3094000000-cee38fc4593e1b490b4f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0r00-4291000000-8575a159791b0750d612 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-9820000000-b671a7f5ad24cf059ed7 | 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 | Not Available |
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| FooDB ID | FDB004236 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00016287 |
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| BiGG ID | Not Available |
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| BioCyc ID | CPD-463 |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Nicotianamine |
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| Chemspider ID | Not Available |
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| ChEBI ID | 17721 |
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| PubChem Compound ID | 9882882 |
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| Kegg Compound ID | C05324 |
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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 | |
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