| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:26:46 UTC |
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| Update Date | 2016-11-09 01:09:56 UTC |
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| Accession Number | CHEM007519 |
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| Identification |
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| Common Name | SODIUM PANTOTHENATE |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - EAFUS Chemicals
- FooDB Chemicals
- ToxCast & Tox21 Chemicals
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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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| Sodium 3-{[(2R)-1,2,4-trihydroxy-3,3-dimethylbutylidene]amino}propanoic acid | Generator |
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| Chemical Formula | C9H16NNaO5 |
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| Average Molecular Mass | 241.219 g/mol |
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| Monoisotopic Mass | 241.093 g/mol |
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| CAS Registry Number | 867-81-2 |
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| IUPAC Name | sodium 3-{[(2R)-1,2,4-trihydroxy-3,3-dimethylbutylidene]amino}propanoate |
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| Traditional Name | sodium 3-{[(2R)-1,2,4-trihydroxy-3,3-dimethylbutylidene]amino}propanoate |
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| SMILES | [Na+].[H][C@](O)(C(O)=NCCC([O-])=O)C(C)(C)CO |
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| InChI Identifier | InChI=1S/C9H17NO5.Na/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;+1/p-1/t7-;/m0./s1 |
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| InChI Key | GQTHJBOWLPZUOI-FJXQXJEOSA-M |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta 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 | Beta amino acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Beta amino acid or derivatives
- Fatty amide
- Fatty acyl
- Monosaccharide
- N-acyl-amine
- Carboxamide group
- Carboxylic acid salt
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxylic acid
- Organic alkali metal salt
- Monocarboxylic acid or derivatives
- Alcohol
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Organic zwitterion
- Organic salt
- Organic sodium salt
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0h90-7970000000-12a95b636ea00739fe52 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9310000000-2418f00fe16cb75249cc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0229-9000000000-29f4aafd4bcf8965b754 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udl-2590000000-305281d9eed5ff793510 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f7c-5910000000-587867645d620264edcb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00y0-9200000000-7cf419714f16c535ee43 | 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 | Not Available |
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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 | 9816195 |
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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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