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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:16:53 UTC

Update Date

2022-03-07 02:56:42 UTC

HMDB ID

HMDB0040705

Secondary Accession Numbers

HMDB40705

Metabolite Identification

Common Name

Allixin

Description

Allixin belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Allixin has been detected, but not quantified in, several different foods, such as red onion, garden onions (Allium cepa), welsh onions (Allium fistulosum), garden onion (var.), and green onion. This could make allixin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Allixin.

Structure

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

HMDB0040705
     RDKit          3D
Allixin
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.1007    1.2179    0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -0.2720    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483   -0.5882   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -0.0730   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -0.6946    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -0.2800    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -1.0695   -0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -0.7928   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -1.7282   -1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    0.4095   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138    0.7534   -0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859    0.4013    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    1.3054    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    2.3979    0.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631    0.9271    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823    1.7459    1.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929    1.8084    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739    1.5112    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668    1.5260    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793   -0.6804    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281   -0.8068    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -0.0851   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398   -1.6608   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494    1.0108   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -0.5425   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302   -0.5478    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -1.7950    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -1.1910   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732   -2.6724   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036   -2.0371   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    0.3116    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229    1.2318    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173   -0.5530    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    1.5119    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
  8 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15  6  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 16 34  1  0
M  END


  Mrv0541 05061312032D          

 16 16  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15  3  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040705

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1=C(O)C(=O)C(OC)=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O4/c1-4-5-6-7-9-10(13)11(14)12(15-3)8(2)16-9/h13H,4-7H2,1-3H3

> <INCHI_KEY>
OHRPDNHRQKOLGN-UHFFFAOYSA-N

> <FORMULA>
C12H18O4

> <MOLECULAR_WEIGHT>
226.2689

> <EXACT_MASS>
226.120509064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.857203326597947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.4707320606666663

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.00292631585488

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7903800298235177

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
64.58670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allixin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040705
     RDKit          3D
Allixin
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.1007    1.2179    0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -0.2720    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483   -0.5882   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -0.0730   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -0.6946    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -0.2800    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -1.0695   -0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -0.7928   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -1.7282   -1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    0.4095   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138    0.7534   -0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859    0.4013    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    1.3054    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    2.3979    0.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631    0.9271    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823    1.7459    1.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929    1.8084    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739    1.5112    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668    1.5260    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793   -0.6804    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281   -0.8068    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -0.0851   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398   -1.6608   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494    1.0108   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -0.5425   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302   -0.5478    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -1.7950    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -1.1910   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732   -2.6724   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036   -2.0371   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    0.3116    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229    1.2318    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173   -0.5530    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    1.5119    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
  8 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15  6  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 16 34  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335   7.700   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    8                                                            
CONECT    3   15                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    9                                                       
CONECT    8    2   12   16                                                  
CONECT    9    7   10   16                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12   14                                                  
CONECT   12    8   11   15                                                  
CONECT   13   10                                                            
CONECT   14   11                                                            
CONECT   15    3   12                                                       
CONECT   16    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0040705
HETATM    1  C1  UNL     1      -4.101   1.218   0.926  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.032  -0.272   0.680  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.448  -0.588  -0.665  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.038  -0.073  -0.859  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.138  -0.695   0.180  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.261  -0.280   0.106  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.149  -1.069  -0.451  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.421  -0.793  -0.569  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.386  -1.728  -1.213  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.874   0.410  -0.078  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.214   0.753  -0.178  1.00  0.00           O  
HETATM   12  C10 UNL     1       5.086   0.401   0.864  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.005   1.305   0.527  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.370   2.398   0.982  1.00  0.00           O  
HETATM   15  C12 UNL     1       0.663   0.927   0.611  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.282   1.746   1.198  1.00  0.00           O  
HETATM   17  H1  UNL     1      -3.793   1.808   0.033  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.174   1.511   1.110  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.567   1.526   1.853  1.00  0.00           H  
HETATM   20  H4  UNL     1      -5.079  -0.680   0.663  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.528  -0.807   1.503  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.094  -0.085  -1.436  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.440  -1.661  -0.893  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.949   1.011  -0.898  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.705  -0.542  -1.838  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.530  -0.548   1.213  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.190  -1.795   0.017  1.00  0.00           H  
HETATM   28  H12 UNL     1       3.845  -1.191  -2.058  1.00  0.00           H  
HETATM   29  H13 UNL     1       2.873  -2.672  -1.507  1.00  0.00           H  
HETATM   30  H14 UNL     1       4.204  -2.037  -0.531  1.00  0.00           H  
HETATM   31  H15 UNL     1       4.539   0.312   1.845  1.00  0.00           H  
HETATM   32  H16 UNL     1       5.823   1.232   0.961  1.00  0.00           H  
HETATM   33  H17 UNL     1       5.617  -0.553   0.718  1.00  0.00           H  
HETATM   34  H18 UNL     1      -1.241   1.512   1.287  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   15   15
CONECT    7    8
CONECT    8    9   10   10
CONECT    9   28   29   30
CONECT   10   11   13
CONECT   11   12
CONECT   12   31   32   33
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   34
END

HMDB0040705
     RDKit          3D
Allixin
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.1007    1.2179    0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0317   -0.2720    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483   -0.5882   -0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380   -0.0730   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -0.6946    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -0.2800    0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -1.0695   -0.4511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   -0.7928   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -1.7282   -1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    0.4095   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138    0.7534   -0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859    0.4013    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    1.3054    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    2.3979    0.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631    0.9271    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823    1.7459    1.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929    1.8084    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1739    1.5112    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668    1.5260    1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793   -0.6804    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281   -0.8068    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -0.0851   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4398   -1.6608   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494    1.0108   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -0.5425   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302   -0.5478    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -1.7950    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -1.1910   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732   -2.6724   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036   -2.0371   -0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    0.3116    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229    1.2318    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6173   -0.5530    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    1.5119    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
  8 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15  6  2  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 16 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one	HMDB, MeSH
3-Hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one, 9ci	HMDB
Allixin	MeSH

Chemical Formula

C₁₂H₁₈O₄

Average Molecular Weight

226.2689

Monoisotopic Molecular Weight

226.120509064

IUPAC Name

3-hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one

Traditional Name

allixin

CAS Registry Number

125263-70-9

SMILES

CCCCCC1=C(O)C(=O)C(OC)=C(C)O1

InChI Identifier

InChI=1S/C12H18O4/c1-4-5-6-7-9-10(13)11(14)12(15-3)8(2)16-9/h13H,4-7H2,1-3H3

InChI Key

OHRPDNHRQKOLGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Pyranone
Alkyl aryl ether
Heteroaromatic compound
Cyclic ketone
Oxacycle
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040705)
Cytoplasm (HMDB: HMDB0040705)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040705)

Source

Exogenous

Food

Food (HMDB: HMDB0040705)

Herb and spice

Herb

Vegetable

Onion-family vegetable

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

Endogenous

Plant

Plant (HMDB: HMDB0040705)

Not Available

Nutrient (HMDB: HMDB0040705)

Indirect biological role

antioxidant (HMDB: HMDB0040705)

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

antineoplastic agent (HMDB: HMDB0040705)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	80 - 81 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	40.47 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.37 g/L	ALOGPS
logP	2.22	ALOGPS
logP	2.47	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	64.59 m³·mol⁻¹	ChemAxon
Polarizability	24.86 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]+	154.841	31661259
DarkChem	[M-H]-	152.976	31661259
DeepCCS	[M+H]+	161.965	30932474
DeepCCS	[M-H]-	159.607	30932474
DeepCCS	[M-2H]-	193.336	30932474
DeepCCS	[M+Na]+	169.626	30932474
AllCCS	[M+H]+	152.9	32859911
AllCCS	[M+H-H2O]+	149.0	32859911
AllCCS	[M+NH4]+	156.6	32859911
AllCCS	[M+Na]+	157.6	32859911
AllCCS	[M-H]-	156.3	32859911
AllCCS	[M+Na-2H]-	157.0	32859911
AllCCS	[M+HCOO]-	157.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Allixin	CCCCCC1=C(O)C(=O)C(OC)=C(C)O1	2604.6	Standard polar	33892256
Allixin	CCCCCC1=C(O)C(=O)C(OC)=C(C)O1	1711.6	Standard non polar	33892256
Allixin	CCCCCC1=C(O)C(=O)C(OC)=C(C)O1	1743.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Allixin,1TMS,isomer #1	CCCCCC1=C(O[Si](C)(C)C)C(=O)C(OC)=C(C)O1	1774.4	Semi standard non polar	33892256
Allixin,1TBDMS,isomer #1	CCCCCC1=C(O[Si](C)(C)C(C)(C)C)C(=O)C(OC)=C(C)O1	2011.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Allixin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ou-9720000000-093c9049ee1179128c0c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allixin GC-MS (1 TMS) - 70eV, Positive	splash10-05c6-9080000000-fc78c321e9e21fe5b632	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allixin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Allixin 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 - Allixin 10V, Positive-QTOF	splash10-004i-0090000000-cb6d70574c64c7c469aa	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allixin 20V, Positive-QTOF	splash10-0adi-9440000000-0e9f7173dde50f35d55d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allixin 40V, Positive-QTOF	splash10-052f-9100000000-03be665ab039ebb0c079	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allixin 10V, Negative-QTOF	splash10-004i-0190000000-fec9a9db5ebce3ccdee8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allixin 20V, Negative-QTOF	splash10-0170-4930000000-d67259b2c56a9ece556f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allixin 40V, Negative-QTOF	splash10-0aor-9300000000-b7237de65b34f63e47f4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allixin 10V, Negative-QTOF	splash10-004i-0090000000-ad51710abc526fd8455a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allixin 20V, Negative-QTOF	splash10-004i-0190000000-d8c3e6f30bf1e5463a17	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allixin 40V, Negative-QTOF	splash10-066s-9310000000-3d25dada2e280115ae60	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allixin 10V, Positive-QTOF	splash10-004i-0090000000-788709203e088fbfa0d0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allixin 20V, Positive-QTOF	splash10-00b9-0950000000-712f70606ce17abb77d1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Allixin 40V, Positive-QTOF	splash10-052f-9100000000-8aa3dedfe878db1e2f34	2021-09-24	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

FDB020507

KNApSAcK ID

C00054787

Chemspider ID

77892

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Allixin

METLIN ID

Not Available

PubChem Compound

86374

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1885631

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 Allixin (HMDB0040705)

MOL for HMDB0040705 (Allixin)

3D MOL for HMDB0040705 (Allixin)

3D SDF for HMDB0040705 (Allixin)

3D-SDF for HMDB0040705 (Allixin)

PDB for HMDB0040705 (Allixin)

3D PDB for HMDB0040705 (Allixin)

SMILES for HMDB0040705 (Allixin)

INCHI for HMDB0040705 (Allixin)

Structure for HMDB0040705 (Allixin)

3D Structure for HMDB0040705 (Allixin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra