Thiamine
827
Reference
Thiamine Structure
Systematic / IUPAC Name: 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium
ID: Reference827
Other Names:
Thiamin;
Aneurin;
Vitamin B1;
Thiadoxine;
Betaxin
; more
Formula: C12H17N4OS+
Class: Endogenous Metabolites
Spectral Data
Thiamine mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Elite; Q Exactive Plus Orbitrap |
| No. of Spectral Trees | 2 |
| No. of Spectra | 140 |
| Tandem Spectra | MS1, MS2, MS3 |
| Ionization Methods | ESI |
| Analyzers | FT |
| Last Modification | 3/13/2015 12:38:47 PM |
Identificators
| InChI | 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 |
| InChI Key | JZRWCGZRTZMZEH-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO |
| CAS | 59438 |
| Splash | |
| Other Names |
Thiamin; Aneurin; Vitamin B1; Thiadoxine; Betaxin; Biamine; Vitaneuron; Bequin; Bewon; Bethiazine; Clotiamina; Beatine; Begiolan; Benerva; Bevitex; Bevitine; Bithiamin; Bivatin; Eskapen; Eskaphen; Metabolin; Slowten; Thiaminal; Thiamol; Thiavit; Tiamidon; Tiaminal; Vinothiam; Bedome; Berin; Beuion; Biuno; Bivita; Hybee; Apate drops; Lixa-β; Vib; Thiamine (vit B1) |