| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:28:43 UTC |
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| Update date | 2017-01-19 02:36:13 UTC |
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| FoodComEx ID | PC000132 |
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| FoodDB Record | FDB008424 |
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| Chemical Information |
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| Name | Thiamine |
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| Description | Thiamine is an essential vitamin. It is found in many foods, some of which are atlantic croaker, wonton wrapper, cereals and cereal products, and turmeric. |
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| CAS Number | 70-16-6 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium(1+), 9CI, 8CI | db_source | | Aneurine | db_source | | Antiberiberi factor | biospider | | Biamine | biospider | | Oryzanin | db_source | | Thiamin | biospider | | Torulin | db_source | | Vitamin B1 | db_source | | Vitaneurin | db_source |
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| Chemical Formula | C12H17N4OS |
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| IUPAC name | 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium |
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| InChI Identifier | InChI=1S/C12H17N4OS/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)/q+1 |
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| InChI Key | JZRWCGZRTZMZEH-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N |
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| Average Molecular Weight | 265.355 |
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| Monoisotopic Molecular Weight | 265.112306876 |
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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
- Alcohol
- Organopnictogen compound
- Primary amine
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Amine
- Organic cation
- 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 | Not Available | |
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| Melting Point | 248 oC | |
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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 1 g |
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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 |
