Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Thiamin synonyms

Aneurin; Vitamin B1; Antiberiberi factor; Thiamine; Thiamin


Graphical representations:

Thiamin image

View large 3D structure

Molecular Formula: C12 H17 N4 O S +

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

canonical SMILES: CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO

IUPAC: IUPAC systematic

IUPAC traditional: IUPAC openeye: IUPAC cas

PubChem Substance (SID):   85165079   3668
PubChem Compound (CID):   1130
KEGG: Compound ID   C00378
CAS Registry IDs:   59-43-8
PDB Chemical Component   VIB
Miscellaneous Databases and IDs:   ChemIDplus *na

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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,