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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:54:52 UTC

Update Date

2021-09-23 23:54:52 UTC

HMDB ID

HMDB0303167

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Thiamine hydrochloride

Description

thiamine hydrochloride, also known as thiamine HCL, 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. thiamine hydrochloride is a drug. Based on a literature review a significant number of articles have been published on thiamine hydrochloride.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0303167
     RDKit          3D
Thiamine hydrochloride
 38 37  0  0  0  0  0  0  0  0999 V2000
    4.5763   -1.2663   -2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -0.4839   -1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    0.7275   -1.8251 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    1.4876   -1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    0.9692   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241    1.8104    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    1.5069    0.1868 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0657    2.0345   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    1.4687   -1.1939 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    0.5790    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379   -0.2298    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -1.7035    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231   -1.9644   -0.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    0.7749    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043    0.1401    2.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845   -0.2606    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -0.7843    1.4374 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004   -0.9843   -0.2943 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    5.1141   -0.5961   -2.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571   -1.6722   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -2.1329   -2.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    2.4629   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010    1.7425    1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9582    2.8808    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522    2.6799   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097    0.0739    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    0.0761    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103   -2.1876    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -2.1152    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1864   -1.2735   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    0.2112    2.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041    0.6228    2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814   -0.9366    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921   -1.7265    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604   -1.9312    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  2  0
 14 15  1  0
  5 16  1  0
 16 17  2  3
 16 18  1  0
 18  2  1  0
 14  7  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
M  CHG  2   7   1  20  -1
M  END


  Mrv1652306301800182D          

 20 19  0  0  0  0            999 V2000
   -1.8182   -0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918    2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    1.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    1.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628    0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -0.1753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628    2.2997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    1.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -0.1753    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5690   -2.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -1.4448    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3435    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14  5  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  4  1  0  0  0  0
 18  7  1  0  0  0  0
 18 11  1  0  0  0  0
M  CHG  2  16   1  19  -1
M  END
> <DATABASE_ID>
HMDB0303167

> <DATABASE_NAME>
hmdb

> <SMILES>
Cl.[Cl-].CC1=C(CCO)SC=[N+]1CC1=CN=C(C)NC1=N

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N4OS.2ClH/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);2*1H/q+1;;/p-1

> <INCHI_KEY>
DPJRMOMPQZCRJU-UHFFFAOYSA-M

> <FORMULA>
C12H18Cl2N4OS

> <MOLECULAR_WEIGHT>
337.269

> <EXACT_MASS>
336.057837322

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.153758637463866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium hydrochloride chloride

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-3.0974126491384126

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.25564694993423

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.504603864011504

> <JCHEM_PKA_STRONGEST_BASIC>
5.5375484421713

> <JCHEM_POLAR_SURFACE_AREA>
75.91

> <JCHEM_REFRACTIVITY>
73.39970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiamine hydrochloride chloride

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303167
     RDKit          3D
Thiamine hydrochloride
 38 37  0  0  0  0  0  0  0  0999 V2000
    4.5763   -1.2663   -2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -0.4839   -1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    0.7275   -1.8251 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    1.4876   -1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    0.9692   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241    1.8104    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    1.5069    0.1868 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0657    2.0345   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    1.4687   -1.1939 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    0.5790    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379   -0.2298    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -1.7035    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231   -1.9644   -0.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    0.7749    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043    0.1401    2.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845   -0.2606    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -0.7843    1.4374 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004   -0.9843   -0.2943 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    5.1141   -0.5961   -2.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571   -1.6722   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -2.1329   -2.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    2.4629   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010    1.7425    1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9582    2.8808    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522    2.6799   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097    0.0739    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    0.0761    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103   -2.1876    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -2.1152    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1864   -1.2735   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    0.2112    2.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041    0.6228    2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814   -0.9366    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921   -1.7265    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604   -1.9312    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  2  0
 14 15  1  0
  5 16  1  0
 16 17  2  3
 16 18  1  0
 18  2  1  0
 14  7  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
M  CHG  2   7   1  20  -1
M  END

HEADER    PROTEIN                                 30-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-18         0                                  
HETATM    1  C   UNK     0      -3.394  -0.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.651   4.293   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.359  -3.943   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.890  -3.782   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.650   3.523   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.683   1.213   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.562  -1.232   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.929  -1.232   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.318   3.523   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.650   1.983   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.453  -2.697   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.984   1.213   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.984  -0.327   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       1.984   4.293   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       3.318   1.983   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -0.683  -0.327   0.000  0.00  0.00           N+1
HETATM   17  O   UNK     0      -4.795  -5.028   0.000  0.00  0.00           O+0
HETATM   18  S   UNK     0       0.087  -2.697   0.000  0.00  0.00           S+0
HETATM   19 Cl   UNK     0       9.051   0.000   0.000  0.00  0.00          Cl-1
HETATM   20 Cl   UNK     0       0.000  -8.108   0.000  0.00  0.00          Cl+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    4   11                                                       
CONECT    4    3   17                                                       
CONECT    5   10   14                                                       
CONECT    6   10   16                                                       
CONECT    7   16   18                                                       
CONECT    8    1   11   16                                                  
CONECT    9    2   14   15                                                  
CONECT   10    5    6   12                                                  
CONECT   11    3    8   18                                                  
CONECT   12   10   13   15                                                  
CONECT   13   12                                                            
CONECT   14    5    9                                                       
CONECT   15    9   12                                                       
CONECT   16    6    7    8                                                  
CONECT   17    4                                                            
CONECT   18    7   11                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0303167
HETATM    1  C1  UNL     1       4.576  -1.266  -2.164  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.572  -0.484  -1.409  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.218   0.727  -1.825  1.00  0.00           N  
HETATM    4  C3  UNL     1       2.320   1.488  -1.197  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.724   0.969  -0.038  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.724   1.810   0.597  1.00  0.00           C  
HETATM    7  N2  UNL     1      -0.676   1.507   0.187  1.00  0.00           N1+
HETATM    8  C6  UNL     1      -1.066   2.035  -1.010  1.00  0.00           C  
HETATM    9  S1  UNL     1      -2.650   1.469  -1.194  1.00  0.00           S  
HETATM   10  C7  UNL     1      -2.772   0.579   0.253  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.938  -0.230   0.780  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.753  -1.704   0.574  1.00  0.00           C  
HETATM   13  O1  UNL     1      -3.623  -1.964  -0.810  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.527   0.775   0.829  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.304   0.140   2.201  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.084  -0.261   0.384  1.00  0.00           C  
HETATM   17  N3  UNL     1       1.601  -0.784   1.437  1.00  0.00           N  
HETATM   18  N4  UNL     1       3.000  -0.984  -0.294  1.00  0.00           N  
HETATM   19 CL1  UNL     1       0.686   0.000   0.000  1.00  0.00          CL  
HETATM   20 CL2  UNL     1       0.000   0.000   0.000  1.00  0.00          CL1-
HETATM   21  H1  UNL     1       5.114  -0.596  -2.893  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.357  -1.672  -1.496  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.111  -2.133  -2.709  1.00  0.00           H  
HETATM   24  H4  UNL     1       2.057   2.463  -1.559  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.801   1.742   1.723  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.958   2.881   0.385  1.00  0.00           H  
HETATM   27  H7  UNL     1      -0.452   2.680  -1.676  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.810   0.074   0.127  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.181   0.076   1.795  1.00  0.00           H  
HETATM   30  H10 UNL     1      -4.710  -2.188   0.873  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.893  -2.115   1.127  1.00  0.00           H  
HETATM   32  H12 UNL     1      -4.186  -1.274  -1.280  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.244   0.211   2.790  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.504   0.623   2.754  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.081  -0.937   2.107  1.00  0.00           H  
HETATM   36  H16 UNL     1       1.892  -1.726   1.740  1.00  0.00           H  
HETATM   37  H17 UNL     1       3.260  -1.931   0.059  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.686   0.000   0.000  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3   18
CONECT    3    4
CONECT    4    5    5   24
CONECT    5    6   16
CONECT    6    7   25   26
CONECT    7    8    8   14
CONECT    8    9   27
CONECT    9   10
CONECT   10   11   14   14
CONECT   11   12   28   29
CONECT   12   13   30   31
CONECT   13   32
CONECT   14   15
CONECT   15   33   34   35
CONECT   16   17   17   18
CONECT   17   36
CONECT   18   37
CONECT   19   38
END

HMDB0303167
     RDKit          3D
Thiamine hydrochloride
 38 37  0  0  0  0  0  0  0  0999 V2000
    4.5763   -1.2663   -2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -0.4839   -1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    0.7275   -1.8251 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    1.4876   -1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    0.9692   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241    1.8104    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757    1.5069    0.1868 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0657    2.0345   -1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    1.4687   -1.1939 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    0.5790    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379   -0.2298    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -1.7035    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231   -1.9644   -0.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    0.7749    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043    0.1401    2.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0845   -0.2606    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -0.7843    1.4374 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004   -0.9843   -0.2943 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6859    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
    5.1141   -0.5961   -2.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571   -1.6722   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -2.1329   -2.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    2.4629   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010    1.7425    1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9582    2.8808    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522    2.6799   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8097    0.0739    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    0.0761    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103   -2.1876    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -2.1152    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1864   -1.2735   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    0.2112    2.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041    0.6228    2.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814   -0.9366    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921   -1.7265    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604   -1.9312    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  2  0
 14 15  1  0
  5 16  1  0
 16 17  2  3
 16 18  1  0
 18  2  1  0
 14  7  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  4 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
M  CHG  2   7   1  20  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Thiamin dichloride	ChEBI
Thiamin hydrochloride	ChEBI
Thiamine chloride hydrochloride	ChEBI
Thiamine dichloride	ChEBI
Thiamine HCL	ChEBI
Thiamine(2+) dichloride	ChEBI
Thiaminium chloride hydrochloride	ChEBI
Vitamin b1 hydrochloride	ChEBI
Thiamine hydrochloride	ChEBI
Aneurin	MeSH
Mononitrate, thiamine	MeSH
Vitamin b1	MeSH
Thiamin	MeSH
Thiamine	MeSH
Thiamine mononitrate	MeSH
Vitamin b 1	MeSH

Chemical Formula

C₁₂H₁₈Cl₂N₄OS

Average Molecular Weight

337.269

Monoisotopic Molecular Weight

336.057837322

IUPAC Name

3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium hydrochloride chloride

Traditional Name

thiamine hydrochloride chloride

CAS Registry Number

Not Available

SMILES

Cl.[Cl-].CC1=C(CCO)SC=[N+]1CC1=CN=C(C)NC1=N

InChI Identifier

InChI=1S/C12H17N4OS.2ClH/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);2*1H/q+1;;/p-1

InChI Key

DPJRMOMPQZCRJU-UHFFFAOYSA-M

Chemical Taxonomy

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Thiamines

Alternative Parents

Substituents

Thiamine
4,5-disubstituted 1,3-thiazole
Aminopyrimidine
Imidolactam
Azole
Thiazole
Heteroaromatic compound
Azacycle
Hydrochloride
Hydrocarbon derivative
Organic salt
Alcohol
Organopnictogen compound
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Organic chloride salt
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

thiamine (CHEBI:49105 )

Ontology

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Anchovy (FooDB: FOOD00566)
Blue whiting (FooDB: FOOD00567)
Carp bream (FooDB: FOOD00568)
Clupeinae (Herring, Sardine, Sprat) (FooDB: FOOD00520)
Burbot (FooDB: FOOD00313)
Sturgeon (FooDB: FOOD00570)
Charr (FooDB: FOOD00571)
Gadus (Common cod) (FooDB: FOOD00515)
Common dab (FooDB: FOOD00574)
Spiny dogfish (FooDB: FOOD00575)
Anguilliformes (FooDB: FOOD00577)
Flatfish (FooDB: FOOD00535)
Garfish (FooDB: FOOD00579)
Haddock (FooDB: FOOD00374)
Gadiformes (FooDB: FOOD00580)
Atlantic halibut (FooDB: FOOD00516)
Greenland halibut/turbot (FooDB: FOOD00370)
Lake trout (FooDB: FOOD00582)
Lemon sole (FooDB: FOOD00583)
Common ling (FooDB: FOOD00397)
Lumpsucker (FooDB: FOOD00585)
Scombridae (Bonito, Mackerel, Tuna) (FooDB: FOOD00586)
Norway haddock (FooDB: FOOD00588)
Norway pout (FooDB: FOOD00590)
Perciformes (FooDB: FOOD00527)
Northern pike (FooDB: FOOD00431)
Pikeperch (FooDB: FOOD00595)
Pleuronectidae (Dab, Halibut, Plaice) (FooDB: FOOD00596)
Pollock (FooDB: FOOD00513)
Rainbow trout (FooDB: FOOD00444)
Pacific ocean perch (FooDB: FOOD00598)
Salmonidae (Salmon, Trout) (FooDB: FOOD00493)
True sole (FooDB: FOOD00604)
Catfish (FooDB: FOOD00605)
Thunnus (FooDB: FOOD00607)
Turbot (FooDB: FOOD00364)
Whitefish (FooDB: FOOD00503)
Whiting (FooDB: FOOD00504)
Atlantic wolffish (FooDB: FOOD00296)

Crustacean

Fish product

Other fish product (FooDB: FOOD00665)

Amphibian

True frog (FooDB: FOOD00578)

Mollusk

Pinniped

True seal (FooDB: FOOD00600)

Seaweed

Red algae (FooDB: FOOD00601)
Kombu (FooDB: FOOD00602)

Cetacean

Cetacea (Dolphin, Porpoise, Whale) (FooDB: FOOD00609)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)

Fruit product

Other fruit product (FooDB: FOOD00765)
Fruit preserve (FooDB: FOOD00660)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)

Beverage

Distilled beverage

Spirit (FooDB: FOOD00276)
Gin (FooDB: FOOD00625)
Liquor (FooDB: FOOD00616)
Rum (FooDB: FOOD00629)
Vodka (FooDB: FOOD00622)
Whisky (FooDB: FOOD00623)

Fermented beverage

Beer (FooDB: FOOD00268)
Grape wine (FooDB: FOOD00612)

Other beverage

Fortified wines

Water

Water (FooDB: FOOD00664)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)

Chanterelle (FooDB: FOOD00569)
Common mushroom (FooDB: FOOD00547)

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)

Other vegetable

Okra (FooDB: FOOD00420)

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)

Baby food

Baby food (FooDB: FOOD00668)

Animal origin

Swine

Domestic pig (FooDB: FOOD00536)

Bovine

Cattle (Beef, Veal) (FooDB: FOOD00495)

Poultry

Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)

Lagomorph

Mountain hare (FooDB: FOOD00581)
Rabbit (FooDB: FOOD00528)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Leavened bread

Wheat bread (FooDB: FOOD00808)
Rye bread (FooDB: FOOD00809)

Cereal

Barley (FooDB: FOOD00088)
Common buckwheat (FooDB: FOOD00079)
Corn (FooDB: FOOD00205)
Millet (FooDB: FOOD00126)
Oat (FooDB: FOOD00022)
Rice (FooDB: FOOD00125)
Rye (FooDB: FOOD00169)
Wheat (FooDB: FOOD00561)
White bread (FooDB: FOOD00987)

Cereal product

Bread products

Other bread product (FooDB: FOOD00805)

Flat bread

Crisp bread (FooDB: FOOD00640)

Baking good

Sugar

Sugar (FooDB: FOOD00651)

Dressing

Salad dressing (FooDB: FOOD00645)

Condiment

Substitute

Sugar substitute (FooDB: FOOD00656)

Seasoning

Salt (FooDB: FOOD00647)
Vinegar (FooDB: FOOD00628)

Sauce

Sauce (FooDB: FOOD00646)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Chickpea (FooDB: FOOD00047)
Common pea (FooDB: FOOD00141)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Miso (FooDB: FOOD00695)
Soy milk (FooDB: FOOD00736)
Soy sauce (FooDB: FOOD00694)
Tofu (FooDB: FOOD00696)

Unclassified food or beverage

Unclassified food or beverage (FooDB: FOOD00672)

Dish

Ground meat

Sausage (FooDB: FOOD00652)
Meatball (FooDB: FOOD00653)
Pate (FooDB: FOOD00655)

Other dish

Dumpling (FooDB: FOOD00669)
Other dish (FooDB: FOOD00836)
Pizza (FooDB: FOOD00637)
Soup (FooDB: FOOD00670)

Fat and oil

Vegetable fat

Margarine-like spread (FooDB: FOOD00844)
Margarine (FooDB: FOOD00843)

Animal fat

Fish oil (FooDB: FOOD00990)

Milk and milk product

Other milk product

Butter (FooDB: FOOD00648)
Casein (FooDB: FOOD00659)
Whey (FooDB: FOOD00658)
Cream (FooDB: FOOD00650)
Dried milk (FooDB: FOOD00689)

Fermented milk product

Cheese (FooDB: FOOD00617)
Yogurt (FooDB: FOOD00620)
Ymer (FooDB: FOOD00638)

Unfermented milk

Fermented milk

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)

Confectionery

Candy

Dessert

Pastry (FooDB: FOOD00641)
Gelatin dessert (FooDB: FOOD00725)

Other confectionery

Honey (FooDB: FOOD00626)
Marzipan (FooDB: FOOD00644)
Nougat (FooDB: FOOD00634)
Toffee (FooDB: FOOD00635)
Meringue (FooDB: FOOD00680)

Frozen dessert

Ice cream (FooDB: FOOD00624)

Spread

Chocolate spread (FooDB: FOOD00676)

Cocoa and cocoa product

Cocoa product

Coffee and coffee product

Coffee

Snack

Cracker (FooDB: FOOD00787)
Other snack food (FooDB: FOOD00639)

Egg

Eggs (FooDB: FOOD00619)

Tea

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-3.1	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	15.5	ChemAxon
pKa (Strongest Basic)	5.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.91 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	73.4 m³·mol⁻¹	ChemAxon
Polarizability	28.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	194.182	32859911
AllCCS	[M+H-H2O]+	191.557	32859911
AllCCS	[M+Na]+	197.295	32859911
AllCCS	[M+NH4]+	196.602	32859911
AllCCS	[M-H]-	173.523	32859911
AllCCS	[M+Na-2H]-	174.516	32859911
AllCCS	[M+HCOO]-	175.718	32859911
DeepCCS	[M+H]+	168.056	30932474
DeepCCS	[M-H]-	165.661	30932474
DeepCCS	[M-2H]-	198.756	30932474
DeepCCS	[M+Na]+	174.073	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Thiamine hydrochloride,2TMS,isomer #1	CC1=NC=C(C[N+]2=CSC(CCO[Si](C)(C)C)=C2C)C(=N[Si](C)(C)C)[NH]1	2354.1	Semi standard non polar	33892256
Thiamine hydrochloride,2TMS,isomer #1	CC1=NC=C(C[N+]2=CSC(CCO[Si](C)(C)C)=C2C)C(=N[Si](C)(C)C)[NH]1	2532.0	Standard non polar	33892256
Thiamine hydrochloride,2TMS,isomer #1	CC1=NC=C(C[N+]2=CSC(CCO[Si](C)(C)C)=C2C)C(=N[Si](C)(C)C)[NH]1	3308.6	Standard polar	33892256
Thiamine hydrochloride,2TMS,isomer #2	CC1=NC=C(C[N+]2=CSC(CCO[Si](C)(C)C)=C2C)C(=N)N1[Si](C)(C)C	2497.0	Semi standard non polar	33892256
Thiamine hydrochloride,2TMS,isomer #2	CC1=NC=C(C[N+]2=CSC(CCO[Si](C)(C)C)=C2C)C(=N)N1[Si](C)(C)C	2579.7	Standard non polar	33892256
Thiamine hydrochloride,2TMS,isomer #2	CC1=NC=C(C[N+]2=CSC(CCO[Si](C)(C)C)=C2C)C(=N)N1[Si](C)(C)C	3327.6	Standard polar	33892256
Thiamine hydrochloride,2TMS,isomer #3	CC1=NC=C(C[N+]2=CSC(CCO)=C2C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	2526.4	Semi standard non polar	33892256
Thiamine hydrochloride,2TMS,isomer #3	CC1=NC=C(C[N+]2=CSC(CCO)=C2C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	2571.2	Standard non polar	33892256
Thiamine hydrochloride,2TMS,isomer #3	CC1=NC=C(C[N+]2=CSC(CCO)=C2C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	3243.5	Standard polar	33892256
Thiamine hydrochloride,3TMS,isomer #1	CC1=NC=C(C[N+]2=CSC(CCO[Si](C)(C)C)=C2C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	2512.5	Semi standard non polar	33892256
Thiamine hydrochloride,3TMS,isomer #1	CC1=NC=C(C[N+]2=CSC(CCO[Si](C)(C)C)=C2C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	2625.1	Standard non polar	33892256
Thiamine hydrochloride,3TMS,isomer #1	CC1=NC=C(C[N+]2=CSC(CCO[Si](C)(C)C)=C2C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	3019.7	Standard polar	33892256
Thiamine hydrochloride,2TBDMS,isomer #1	CC1=NC=C(C[N+]2=CSC(CCO[Si](C)(C)C(C)(C)C)=C2C)C(=N[Si](C)(C)C(C)(C)C)[NH]1	2781.6	Semi standard non polar	33892256
Thiamine hydrochloride,2TBDMS,isomer #1	CC1=NC=C(C[N+]2=CSC(CCO[Si](C)(C)C(C)(C)C)=C2C)C(=N[Si](C)(C)C(C)(C)C)[NH]1	2946.1	Standard non polar	33892256
Thiamine hydrochloride,2TBDMS,isomer #1	CC1=NC=C(C[N+]2=CSC(CCO[Si](C)(C)C(C)(C)C)=C2C)C(=N[Si](C)(C)C(C)(C)C)[NH]1	3401.0	Standard polar	33892256
Thiamine hydrochloride,2TBDMS,isomer #2	CC1=NC=C(C[N+]2=CSC(CCO[Si](C)(C)C(C)(C)C)=C2C)C(=N)N1[Si](C)(C)C(C)(C)C	2945.5	Semi standard non polar	33892256
Thiamine hydrochloride,2TBDMS,isomer #2	CC1=NC=C(C[N+]2=CSC(CCO[Si](C)(C)C(C)(C)C)=C2C)C(=N)N1[Si](C)(C)C(C)(C)C	2999.0	Standard non polar	33892256
Thiamine hydrochloride,2TBDMS,isomer #2	CC1=NC=C(C[N+]2=CSC(CCO[Si](C)(C)C(C)(C)C)=C2C)C(=N)N1[Si](C)(C)C(C)(C)C	3358.2	Standard polar	33892256
Thiamine hydrochloride,2TBDMS,isomer #3	CC1=NC=C(C[N+]2=CSC(CCO)=C2C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2943.8	Semi standard non polar	33892256
Thiamine hydrochloride,2TBDMS,isomer #3	CC1=NC=C(C[N+]2=CSC(CCO)=C2C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2986.8	Standard non polar	33892256
Thiamine hydrochloride,2TBDMS,isomer #3	CC1=NC=C(C[N+]2=CSC(CCO)=C2C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3286.2	Standard polar	33892256
Thiamine hydrochloride,3TBDMS,isomer #1	CC1=NC=C(C[N+]2=CSC(CCO[Si](C)(C)C(C)(C)C)=C2C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3124.6	Semi standard non polar	33892256
Thiamine hydrochloride,3TBDMS,isomer #1	CC1=NC=C(C[N+]2=CSC(CCO[Si](C)(C)C(C)(C)C)=C2C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3232.2	Standard non polar	33892256
Thiamine hydrochloride,3TBDMS,isomer #1	CC1=NC=C(C[N+]2=CSC(CCO[Si](C)(C)C(C)(C)C)=C2C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3226.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiamine hydrochloride 10V, Positive-QTOF	splash10-000i-0009000000-cccf75234cef13dcd84d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiamine hydrochloride 20V, Positive-QTOF	splash10-000i-0009000000-cccf75234cef13dcd84d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiamine hydrochloride 40V, Positive-QTOF	splash10-000i-0009000000-cccf75234cef13dcd84d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiamine hydrochloride 10V, Negative-QTOF	splash10-000i-0009000000-4a2d0402c0cc9f8aafbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiamine hydrochloride 20V, Negative-QTOF	splash10-000i-0009000000-4a2d0402c0cc9f8aafbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thiamine hydrochloride 40V, Negative-QTOF	splash10-000i-0009000000-4a2d0402c0cc9f8aafbf	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DBSALT000205

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008416

KNApSAcK ID

Not Available

Chemspider ID

5967

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

49105

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1005141

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Thiamine hydrochloride (HMDB0303167)

MOL for HMDB0303167 (Thiamine hydrochloride)

3D MOL for HMDB0303167 (Thiamine hydrochloride)

3D SDF for HMDB0303167 (Thiamine hydrochloride)

3D-SDF for HMDB0303167 (Thiamine hydrochloride)

PDB for HMDB0303167 (Thiamine hydrochloride)

3D PDB for HMDB0303167 (Thiamine hydrochloride)

SMILES for HMDB0303167 (Thiamine hydrochloride)

INCHI for HMDB0303167 (Thiamine hydrochloride)

Structure for HMDB0303167 (Thiamine hydrochloride)

3D Structure for HMDB0303167 (Thiamine hydrochloride)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra

NMR Spectra