| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:28:44 UTC |
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| Update date | 2017-01-19 02:36:13 UTC |
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| FoodComEx ID | PC000133 |
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| FoodDB Record | Not Available |
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| Chemical Information |
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| Name | Thiamine monochloride |
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| Description | Nutrient supplement. Thiamine monochloride is found in many foods, some of which are strawberry guava, wild leek, sweet basil, and chinese cinnamon. |
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| CAS Number | 59-43-8 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 3-(4-amino-2-METHYL-pyrimidin-5-ylmethyl)-5-(2-hydroxy-ethyl)-4-methyl-thiazol-3-ium | ChEBI | | Aneurin | ChEBI | | Apate drops | HMDB | | Beatine | HMDB | | Bedome | HMDB | | Begiolan | HMDB | | Benerva | HMDB | | Bequin | HMDB | | Berin | HMDB | | Bethiazine | HMDB | | Beuion | HMDB | | Bevitex | HMDB | | Bevitine | HMDB | | Bithiamin | HMDB | | Biuno | HMDB | | Bivatin | HMDB | | Bivita | HMDB | | Cernevit-12 | HMDB | | Clotiamina | HMDB | | THD | HMDB | | Thiacrat | db_source | | Thiadoxine | HMDB | | Thiamine | ChEBI | | Thiamine hydrochloride | biospider | | Thiamine monochloride | db_source | | Thiamine(1+) ion | ChEBI | | Thiaminium | ChEBI | | Trophite | HMDB | | VIB | HMDB | | Vitamin B1 hydrochloride | manual | | Vitaneuron | HMDB |
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| Chemical Formula | Not Available |
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| IUPAC name | Not Available |
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| InChI Identifier | InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1 |
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| InChI Key | MYVIATVLJGTBFV-UHFFFAOYSA-M |
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| Isomeric SMILES | [Cl-].CC1=C(CCO)SC=[N+]1CC1=C(N)N=C(C)N=C1 |
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| Average Molecular Weight | 300.808 |
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| Monoisotopic Molecular Weight | 300.081159583 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as thiamines. Thiamines are compounds containing a thiamine moiety, which is structurally characterized by a 3-[(4-Amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-5-yl backbone. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Diazines |
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| Sub Class | Pyrimidines and pyrimidine derivatives |
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| Direct Parent | Thiamines |
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| Alternative Parents | |
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| Substituents | - Thiamine
- 4,5-disubstituted 1,3-thiazole
- Aminopyrimidine
- Imidolactam
- Azole
- Thiazole
- Heteroaromatic compound
- Azacycle
- Hydrocarbon derivative
- Organic salt
- Alcohol
- Organopnictogen compound
- Primary amine
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Organic chloride salt
- Amine
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic 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 | approx.] | |
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| Melting Point | Mp 120-122 dec., 163-165° 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 |
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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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| AKSci | R436 |
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