Thiamin

Thiamin bmse000274 - Data bmst000242 - Theory bmst000288 - Theory

Thiamin synonyms

Aneurin; Vitamin B1; Antiberiberi factor; Thiamine

Wikipedia:

Graphical representations:

Thiamin

View large 3D structure

Molecular Formula: C12H17N4OS+

Natural Isotopic Abundance Mass: 265.3540314201

Mono-Isotopic Molecular Masses:

  • C12N14: 265.1123068786
  • C13N14: 277.152016352
  • C12N15: 269.1004464514
  • C13N15: 281.140704505

InChI string: 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

IUPAC: 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl]ethanol

PubChem Compound (CID): 1130
KEGG Compound ID: C00378
ChemIDplus: *na
CAS Registry number: 59-43-8
PDB Compound ID: VIB

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)