Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Thiamine Monophosphate

Graphical representations:


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Molecular Formula: C12H18N4O4PS+

Natural Isotopic Abundance Mass: 345.334481

Mono-Isotopic Molecular Masses:

  • C12N14: 345.078637287
  • C13N14: 357.1188953406
  • C12N15: 349.0667768598
  • C13N15: 361.1070349134

InChI string: InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1

PubChem Compound (CID): 1131
ChemSpider: 1099
MMDB: 62237.5
KEGG Compound ID: C01081
PDB Compound ID: TPS

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,