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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:16 UTC

Update Date

2022-03-07 02:53:06 UTC

HMDB ID

HMDB0031758

Secondary Accession Numbers

HMDB31758

Metabolite Identification

Common Name

Allithiamine

Description

Allithiamine is found in chives as well as garlic (Allium sativum). It imparts a meaty flavour to foods. Allithiamine has vitamin B1 activity. It has been investigated as a dietary supplement to enhance muscle performance in sports. Allithiamine is a lipid-soluble form of vitamin B1 which occurs naturally in garlic. It is more bioavailable than the water-soluble form of vitamin B1, thiamine, and is the preferred form to be taken in case of a vitamin deficiency.[citation needed

Structure

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

HMDB0031758
     RDKit          3D
Allithiamine
 45 45  0  0  0  0  0  0  0  0999 V2000
    5.3709    0.0344    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238   -0.4410   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304    0.0092   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    0.7703   -2.3078 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112   -0.6214   -2.5923 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -0.5055   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    0.7347   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    1.1754    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    2.3941    0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -1.5855   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -2.7791   -1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943   -1.7317   -0.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   -3.0218   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -3.9435   -0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718   -0.8494    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    0.0188    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825   -0.0325   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465    0.7756   -0.7314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093    1.6485    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6878    2.5342   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829    1.7037    1.3660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238    0.9196    1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    0.9914    2.9195 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146   -0.3223    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1516    0.7727    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -1.1974    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311   -0.8833   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8468    0.7867   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    1.0982   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100    1.5379   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    1.4578   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    0.4079    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276    2.6512    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -2.5126   -2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.9118   -2.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854   -3.6370   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325   -3.1528    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   -0.3558    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387   -1.4866    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127   -0.7411   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2217    2.6986    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943    3.5324   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3546    2.0845   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    1.6788    3.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691    0.2957    3.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 16  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
M  END


  Mrv0541 03191307042D          

 23 23  0  0  0  0            999 V2000
    3.1821    5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677    4.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    3.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    4.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    5.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111    3.4179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    2.1803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111    2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256    2.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111    0.1178    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256    1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7545    1.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256   -0.2947    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7545   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031758

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(N(CC1=C(N)N=C(C)N=C1)C=O)=C(\CCO)SSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h4,8,10,20H,1,5-7,9H2,2-3H3,(H2,16,17,18)/b14-11+

> <INCHI_KEY>
WNCAVNGLACHSRZ-SDNWHVSQSA-N

> <FORMULA>
C15H22N4O2S2

> <MOLECULAR_WEIGHT>
354.491

> <EXACT_MASS>
354.118417348

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.755480188415426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2E)-5-hydroxy-3-(prop-2-en-1-yldisulfanyl)pent-2-en-2-yl]formamide

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
0.14866769299999988

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.898106717068003

> <JCHEM_PKA_STRONGEST_BASIC>
6.259375270271024

> <JCHEM_POLAR_SURFACE_AREA>
92.34

> <JCHEM_REFRACTIVITY>
102.33859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2E)-5-hydroxy-3-(prop-2-en-1-yldisulfanyl)pent-2-en-2-yl]formamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031758
     RDKit          3D
Allithiamine
 45 45  0  0  0  0  0  0  0  0999 V2000
    5.3709    0.0344    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238   -0.4410   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304    0.0092   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    0.7703   -2.3078 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112   -0.6214   -2.5923 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -0.5055   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    0.7347   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    1.1754    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    2.3941    0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -1.5855   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -2.7791   -1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943   -1.7317   -0.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   -3.0218   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -3.9435   -0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718   -0.8494    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    0.0188    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825   -0.0325   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465    0.7756   -0.7314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093    1.6485    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6878    2.5342   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829    1.7037    1.3660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238    0.9196    1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    0.9914    2.9195 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146   -0.3223    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1516    0.7727    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -1.1974    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311   -0.8833   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8468    0.7867   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    1.0982   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100    1.5379   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    1.4578   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    0.4079    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276    2.6512    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -2.5126   -2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.9118   -2.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854   -3.6370   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325   -3.1528    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   -0.3558    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387   -1.4866    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127   -0.7411   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2217    2.6986    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943    3.5324   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3546    2.0845   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    1.6788    3.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691    0.2957    3.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 16  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
M  END

HEADER    PROTEIN                                 19-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-13         0                                  
HETATM    1  C   UNK     0       5.940   9.460   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.606   8.690   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.606   7.150   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.940   6.380   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.274   7.150   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       7.274   8.690   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.940  11.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       8.607   6.380   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.940   4.840   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       7.274   4.070   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.274   2.530   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.607   4.840   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.941   4.070   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.607   1.760   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.940   1.760   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0       8.607   0.220   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0       9.941   2.530   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.275   1.760   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.608   2.530   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0       9.941  -0.550   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0       9.941  -2.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.275  -2.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.608  -2.090   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1                                                       
CONECT    7    1                                                            
CONECT    8    5                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   14   15                                                  
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14   11   16   17                                                  
CONECT   15   11                                                            
CONECT   16   14   20                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0031758
HETATM    1  C1  UNL     1       5.371   0.034   0.977  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.724  -0.441  -0.067  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.030   0.009  -1.441  1.00  0.00           C  
HETATM    4  S1  UNL     1       3.650   0.770  -2.308  1.00  0.00           S  
HETATM    5  S2  UNL     1       2.111  -0.621  -2.592  1.00  0.00           S  
HETATM    6  C4  UNL     1       0.887  -0.506  -1.249  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.752   0.735  -0.551  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.816   1.175   0.404  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.348   2.394   0.956  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.153  -1.586  -1.042  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.439  -2.779  -1.971  1.00  0.00           C  
HETATM   12  N1  UNL     1      -0.794  -1.732  -0.035  1.00  0.00           N  
HETATM   13  C9  UNL     1      -1.495  -3.022  -0.029  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.320  -3.944  -0.817  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.172  -0.849   1.038  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.335   0.019   0.737  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.982  -0.032  -0.479  1.00  0.00           C  
HETATM   18  N2  UNL     1      -4.046   0.776  -0.731  1.00  0.00           N  
HETATM   19  C13 UNL     1      -4.509   1.649   0.179  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.688   2.534  -0.120  1.00  0.00           C  
HETATM   21  N3  UNL     1      -3.883   1.704   1.366  1.00  0.00           N  
HETATM   22  C15 UNL     1      -2.824   0.920   1.657  1.00  0.00           C  
HETATM   23  N4  UNL     1      -2.173   0.991   2.920  1.00  0.00           N  
HETATM   24  H1  UNL     1       5.115  -0.322   1.965  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.152   0.773   0.866  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.929  -1.197   0.088  1.00  0.00           H  
HETATM   27  H4  UNL     1       5.431  -0.883  -2.016  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.847   0.787  -1.366  1.00  0.00           H  
HETATM   29  H6  UNL     1      -0.208   1.098  -0.218  1.00  0.00           H  
HETATM   30  H7  UNL     1       0.910   1.538  -1.448  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.723   1.458  -0.176  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.986   0.408   1.175  1.00  0.00           H  
HETATM   33  H10 UNL     1       1.928   2.651   1.733  1.00  0.00           H  
HETATM   34  H11 UNL     1       1.270  -2.513  -2.646  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.460  -2.912  -2.582  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.785  -3.637  -1.390  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.232  -3.153   0.750  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.296  -0.356   1.466  1.00  0.00           H  
HETATM   39  H16 UNL     1      -1.539  -1.487   1.929  1.00  0.00           H  
HETATM   40  H17 UNL     1      -2.613  -0.741  -1.228  1.00  0.00           H  
HETATM   41  H18 UNL     1      -6.222   2.699   0.825  1.00  0.00           H  
HETATM   42  H19 UNL     1      -5.294   3.532  -0.451  1.00  0.00           H  
HETATM   43  H20 UNL     1      -6.355   2.085  -0.863  1.00  0.00           H  
HETATM   44  H21 UNL     1      -1.446   1.679   3.144  1.00  0.00           H  
HETATM   45  H22 UNL     1      -2.469   0.296   3.639  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3   26
CONECT    3    4   27   28
CONECT    4    5
CONECT    5    6
CONECT    6    7   10   10
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   33
CONECT   10   11   12
CONECT   11   34   35   36
CONECT   12   13   15
CONECT   13   14   14   37
CONECT   15   16   38   39
CONECT   16   17   17   22
CONECT   17   18   40
CONECT   18   19   19
CONECT   19   20   21
CONECT   20   41   42   43
CONECT   21   22   22
CONECT   22   23
CONECT   23   44   45
END

HMDB0031758
     RDKit          3D
Allithiamine
 45 45  0  0  0  0  0  0  0  0999 V2000
    5.3709    0.0344    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238   -0.4410   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304    0.0092   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6496    0.7703   -2.3078 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112   -0.6214   -2.5923 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -0.5055   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    0.7347   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156    1.1754    0.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    2.3941    0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -1.5855   -1.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -2.7791   -1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943   -1.7317   -0.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   -3.0218   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -3.9435   -0.8165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718   -0.8494    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    0.0188    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825   -0.0325   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465    0.7756   -0.7314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093    1.6485    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6878    2.5342   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8829    1.7037    1.3660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238    0.9196    1.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    0.9914    2.9195 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146   -0.3223    1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1516    0.7727    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -1.1974    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311   -0.8833   -2.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8468    0.7867   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    1.0982   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100    1.5379   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    1.4578   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    0.4079    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276    2.6512    1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701   -2.5126   -2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.9118   -2.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854   -3.6370   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325   -3.1528    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   -0.3558    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387   -1.4866    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6127   -0.7411   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2217    2.6986    0.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2943    3.5324   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3546    2.0845   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    1.6788    3.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691    0.2957    3.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 16  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 20 41  1  0
 20 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Allithiamine hydrochloride	MeSH
N-[(4-amino-2-Methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-(2-propenyldithio)-1-butenyl]formamide, 9ci	HMDB
TAD	HMDB
Thiamin-allyl-disulfid	HMDB
N-[(2E)-5-Hydroxy-3-(prop-2-en-1-yldisulphanyl)pent-2-en-2-yl]-N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamide	Generator
Allithiamine	MeSH

Chemical Formula

C₁₅H₂₂N₄O₂S₂

Average Molecular Weight

354.491

Monoisotopic Molecular Weight

354.118417348

IUPAC Name

N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2E)-5-hydroxy-3-(prop-2-en-1-yldisulfanyl)pent-2-en-2-yl]formamide

Traditional Name

N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2E)-5-hydroxy-3-(prop-2-en-1-yldisulfanyl)pent-2-en-2-yl]formamide

CAS Registry Number

554-44-9

SMILES

C\C(N(CC1=C(N)N=C(C)N=C1)C=O)=C(\CCO)SSCC=C

InChI Identifier

InChI=1S/C15H22N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h4,8,10,20H,1,5-7,9H2,2-3H3,(H2,16,17,18)/b14-11+

InChI Key

WNCAVNGLACHSRZ-SDNWHVSQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Aminopyrimidines and derivatives

Alternative Parents

Substituents

Aminopyrimidine
Imidolactam
Tertiary carboxylic acid amide
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Organic disulfide
Allyl sulfur compound
Azacycle
Sulfenyl compound
Carboxylic acid derivative
Organic nitrogen compound
Primary amine
Primary alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Alcohol
Organic oxygen compound
Amine
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031758)
Cytoplasm (HMDB: HMDB0031758)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031758)

Source

Endogenous

Endogenous (HMDB: HMDB0031758)

Plant

Plant (HMDB: HMDB0031758)

Exogenous

Food

Food (HMDB: HMDB0031758)

Herb and spice

Herb

Vegetable

Onion-family vegetable

Wild leek (FooDB: FOOD00396)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

analgesic (HMDB: HMDB0031758)
antidote (HMDB: HMDB0031758)

Agriculture

Pesticide

Insecticide

pesticide (HMDB: HMDB0031758)

Biological role

analgesic (HMDB: HMDB0031758)
anti alcoholic (HMDB: HMDB0031758)
anti Alzheimeran (HMDB: HMDB0031758)
anti anorectic (HMDB: HMDB0031758)
anti backache (HMDB: HMDB0031758)
anti beriberi (HMDB: HMDB0031758)
anti cardiospasmic (HMDB: HMDB0031758)
anti colitic (HMDB: HMDB0031758)
anti decubitic (HMDB: HMDB0031758)
anti deliriant (HMDB: HMDB0031758)
anti encephalopathic (HMDB: HMDB0031758)
anti fatigue (HMDB: HMDB0031758)
anti gastritic (HMDB: HMDB0031758)
anti heartburn (HMDB: HMDB0031758)
anti herpetic (HMDB: HMDB0031758)
anti migraine (HMDB: HMDB0031758)
anti myocarditic (HMDB: HMDB0031758)
anti neuralgic (HMDB: HMDB0031758)
anti neurasthenic (HMDB: HMDB0031758)
anti neuritic (HMDB: HMDB0031758)
anti neuropathic (HMDB: HMDB0031758)
anti poliomyelitic (HMDB: HMDB0031758)
insectifuge (HMDB: HMDB0031758)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	132 - 133 °C	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
Water Solubility	0.12 g/L	ALOGPS
logP	1.59	ALOGPS
logP	0.15	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	15.9	ChemAxon
pKa (Strongest Basic)	6.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.34 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	102.34 m³·mol⁻¹	ChemAxon
Polarizability	37.76 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	183.534	31661259
DarkChem	[M-H]-	182.6	31661259
DeepCCS	[M+H]+	181.282	30932474
DeepCCS	[M-H]-	178.924	30932474
DeepCCS	[M-2H]-	212.331	30932474
DeepCCS	[M+Na]+	187.559	30932474
AllCCS	[M+H]+	182.6	32859911
AllCCS	[M+H-H2O]+	180.1	32859911
AllCCS	[M+NH4]+	185.0	32859911
AllCCS	[M+Na]+	185.7	32859911
AllCCS	[M-H]-	178.1	32859911
AllCCS	[M+Na-2H]-	178.8	32859911
AllCCS	[M+HCOO]-	179.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Allithiamine	C\C(N(CC1=C(N)N=C(C)N=C1)C=O)=C(\CCO)SSCC=C	4284.9	Standard polar	33892256
Allithiamine	C\C(N(CC1=C(N)N=C(C)N=C1)C=O)=C(\CCO)SSCC=C	2938.0	Standard non polar	33892256
Allithiamine	C\C(N(CC1=C(N)N=C(C)N=C1)C=O)=C(\CCO)SSCC=C	3213.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Allithiamine,1TMS,isomer #1	C=CCSS/C(CCO[Si](C)(C)C)=C(\C)N(C=O)CC1=CN=C(C)N=C1N	3140.9	Semi standard non polar	33892256
Allithiamine,1TMS,isomer #2	C=CCSS/C(CCO)=C(\C)N(C=O)CC1=CN=C(C)N=C1N[Si](C)(C)C	3179.3	Semi standard non polar	33892256
Allithiamine,2TMS,isomer #1	C=CCSS/C(CCO[Si](C)(C)C)=C(\C)N(C=O)CC1=CN=C(C)N=C1N[Si](C)(C)C	3154.3	Semi standard non polar	33892256
Allithiamine,2TMS,isomer #1	C=CCSS/C(CCO[Si](C)(C)C)=C(\C)N(C=O)CC1=CN=C(C)N=C1N[Si](C)(C)C	2829.3	Standard non polar	33892256
Allithiamine,2TMS,isomer #2	C=CCSS/C(CCO)=C(\C)N(C=O)CC1=CN=C(C)N=C1N([Si](C)(C)C)[Si](C)(C)C	3052.8	Semi standard non polar	33892256
Allithiamine,2TMS,isomer #2	C=CCSS/C(CCO)=C(\C)N(C=O)CC1=CN=C(C)N=C1N([Si](C)(C)C)[Si](C)(C)C	2862.2	Standard non polar	33892256
Allithiamine,3TMS,isomer #1	C=CCSS/C(CCO[Si](C)(C)C)=C(\C)N(C=O)CC1=CN=C(C)N=C1N([Si](C)(C)C)[Si](C)(C)C	3059.8	Semi standard non polar	33892256
Allithiamine,3TMS,isomer #1	C=CCSS/C(CCO[Si](C)(C)C)=C(\C)N(C=O)CC1=CN=C(C)N=C1N([Si](C)(C)C)[Si](C)(C)C	2865.3	Standard non polar	33892256
Allithiamine,1TBDMS,isomer #1	C=CCSS/C(CCO[Si](C)(C)C(C)(C)C)=C(\C)N(C=O)CC1=CN=C(C)N=C1N	3332.1	Semi standard non polar	33892256
Allithiamine,1TBDMS,isomer #2	C=CCSS/C(CCO)=C(\C)N(C=O)CC1=CN=C(C)N=C1N[Si](C)(C)C(C)(C)C	3356.4	Semi standard non polar	33892256
Allithiamine,2TBDMS,isomer #1	C=CCSS/C(CCO[Si](C)(C)C(C)(C)C)=C(\C)N(C=O)CC1=CN=C(C)N=C1N[Si](C)(C)C(C)(C)C	3482.9	Semi standard non polar	33892256
Allithiamine,2TBDMS,isomer #1	C=CCSS/C(CCO[Si](C)(C)C(C)(C)C)=C(\C)N(C=O)CC1=CN=C(C)N=C1N[Si](C)(C)C(C)(C)C	3233.8	Standard non polar	33892256
Allithiamine,2TBDMS,isomer #2	C=CCSS/C(CCO)=C(\C)N(C=O)CC1=CN=C(C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3433.2	Semi standard non polar	33892256
Allithiamine,2TBDMS,isomer #2	C=CCSS/C(CCO)=C(\C)N(C=O)CC1=CN=C(C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3279.8	Standard non polar	33892256
Allithiamine,3TBDMS,isomer #1	C=CCSS/C(CCO[Si](C)(C)C(C)(C)C)=C(\C)N(C=O)CC1=CN=C(C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3584.2	Semi standard non polar	33892256
Allithiamine,3TBDMS,isomer #1	C=CCSS/C(CCO[Si](C)(C)C(C)(C)C)=C(\C)N(C=O)CC1=CN=C(C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3445.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Allithiamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-8933000000-5863edf885acb6aa491d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allithiamine GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9738100000-988a1868bf948a98f819	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allithiamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allithiamine 10V, Positive-QTOF	splash10-05g1-4988000000-478fc1fca9712b55c99a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allithiamine 20V, Positive-QTOF	splash10-00dl-6955000000-15f9fe0ab0f1565e606e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allithiamine 40V, Positive-QTOF	splash10-00di-4900000000-c3dba0a95a3c7199de86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allithiamine 10V, Negative-QTOF	splash10-0udi-1139000000-0d86bae122907dbc2ce7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allithiamine 20V, Negative-QTOF	splash10-00di-5090000000-12bed19c4a0f0760784e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allithiamine 40V, Negative-QTOF	splash10-0006-9320000000-6f8d2321e8baf30a6d30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allithiamine 10V, Positive-QTOF	splash10-03di-0198000000-93e54a05050e9d040753	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allithiamine 20V, Positive-QTOF	splash10-0fy6-1491000000-7f660b8e7968b1da3b39	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allithiamine 40V, Positive-QTOF	splash10-00dl-9710000000-21431b57ba2ccc9f0a19	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allithiamine 10V, Negative-QTOF	splash10-03dr-1390000000-bd43d3fc6749b4a3a657	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allithiamine 20V, Negative-QTOF	splash10-00di-9000000000-cacf3688494c154d1043	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allithiamine 40V, Negative-QTOF	splash10-0229-9200000000-8bb76307a0b6cce5fefc	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008429

KNApSAcK ID

C00054938

Chemspider ID

14116443

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Allithiamine

METLIN ID

Not Available

PubChem Compound

12358373

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Allithiamine (HMDB0031758)

MOL for HMDB0031758 (Allithiamine)

3D MOL for HMDB0031758 (Allithiamine)

3D SDF for HMDB0031758 (Allithiamine)

3D-SDF for HMDB0031758 (Allithiamine)

PDB for HMDB0031758 (Allithiamine)

3D PDB for HMDB0031758 (Allithiamine)

SMILES for HMDB0031758 (Allithiamine)

INCHI for HMDB0031758 (Allithiamine)

Structure for HMDB0031758 (Allithiamine)

3D Structure for HMDB0031758 (Allithiamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra