| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:33:35 UTC |
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| Update date | 2017-01-19 02:36:42 UTC |
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| FoodComEx ID | PC000952 |
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| FoodDB Record | FDB000463 |
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| Chemical Information |
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| Name | L-Stachydrine |
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| Description | Alkaloid from Citrus spp Medicago sativa and Stachys subspecies(alfalfa). L-Stachydrine or also called proline betaine is a biomarker for the consumption of citrus fruits. L-Stachydrine is found in many foods, some of which are capers, pulses, lemon, and alfalfa. |
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| CAS Number | 471-87-4 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| (2S)-1,1-Dimethylpyrrolidinium-2-carboxylate | biospider | | (2S)-2-Carboxy-1,1-dimethylpyrrolidinium | biospider | | (S)-2-Carboxy-1,1-dimethylpyrrolidinium | biospider | | (S)-2-Carboxylato-1,1-dimethylpyrrolidinium | ChEBI | | L-Proline betaine | manual | | L-Stachydrine | manual | | N,N-Dimethyl-L-proline | manual | | Prestwick-08g03 | HMDB | | Proline betaine | manual | | Pyrrolidinium, 2-carboxy-1,1-dimethyl-, inner salt, (2S)- | biospider | | S-Stachydrine | manual | | Stachydrine | manual | | Stachydrine; L-form | db_source |
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| Chemical Formula | C7H13NO2 |
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| IUPAC name | (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate |
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| InChI Identifier | InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 |
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| InChI Key | CMUNUTVVOOHQPW-LURJTMIESA-N |
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| Isomeric SMILES | C[N+]1(C)CCC[C@H]1C([O-])=O |
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| Average Molecular Weight | 143.1836 |
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| Monoisotopic Molecular Weight | 143.094628665 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as proline and derivatives. Proline and derivatives are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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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 | Proline and derivatives |
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| Alternative Parents | |
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| Substituents | - Proline or derivatives
- Alpha-amino acid
- L-alpha-amino acid
- Pyrrolidine carboxylic acid
- Pyrrolidine carboxylic acid or derivatives
- N-alkylpyrrolidine
- Tetraalkylammonium salt
- Pyrrolidine
- Quaternary ammonium salt
- Carboxylic acid salt
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Amine
- Carbonyl group
- Organic salt
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Mp 235 dec. (anhyd.) | DFC |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | Production upon request, up to 20 mg |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Commercial Vendors |
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| Not Available |
