| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:10:02 UTC |
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| Update date | 2018-05-29 00:56:36 UTC |
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| Primary ID | FDB012193 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Calcium pantothenate |
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| Description | calcium bis(3-[(1,2,4-trihydroxy-3,3-dimethylbutylidene)amino]propanoic acid) 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. Based on a literature review very few articles have been published on calcium bis(3-[(1,2,4-trihydroxy-3,3-dimethylbutylidene)amino]propanoic acid). |
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| CAS Number | 137-08-6 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Calcium bis(3-[(1,2,4-trihydroxy-3,3-dimethylbutylidene)amino]propanoate) | Generator | | Calcium pantothenic acid | Generator | | Calcium d-pantothenate | biospider | | Calcium panthothenate | biospider | | Calcium pantothenate, INN, USAN | db_source | | Calpanate | db_source | | D-calcium pantothenate | biospider | | D-calcium pantothenate calcium chloride double salt | biospider | | Dextro calcium pantothenate | biospider | | Pantholin | db_source | | Pantothenate calcium | biospider | | Pantothenic acid calcium salt | biospider | | Pantothenic acid, calcium salt | biospider | | Pantothenic acid, calcium salt (2:1), ( +)- | biospider | | Pantothenic acid, calcium salt (2:1), D- | biospider | | Pantothenic acid, calcium salt, (+)- | biospider | | Vitamin B5, calcium salt | biospider |
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| Predicted Properties | |
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| Chemical Formula | C18H34CaN2O10 |
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| IUPAC name | calcium bis(3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid) |
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| InChI Identifier | InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2 |
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| InChI Key | FAPWYRCQGJNNSJ-UHFFFAOYSA-N |
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| Isomeric SMILES | [Ca++].CC(C)(CO)C(O)C(=O)NCCC(O)=O.CC(C)(CO)C(O)C(=O)NCCC(O)=O |
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| Average Molecular Weight | 478.548 |
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| Monoisotopic Molecular Weight | 478.183936473 |
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| Classification |
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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 acyl
- N-acyl-amine
- Monosaccharide
- Fatty amide
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- Organic cation
- Aliphatic acyclic compound
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| Molecular Framework | Not Available |
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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 | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | Not Available | |
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| Melting Point | Mp 195-196° | DFC |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | [a]26D +28.2 (c, 2 in Me2CO) | DFC |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | 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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | DGG30-H:HDZ50-B |
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| EAFUS ID | 473 |
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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 | rw1098161 |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Pantothenic_acid |
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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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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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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 | | Flavor | Citations |
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| odorless |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| | bitter |
- Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
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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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