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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:05:30 UTC

Update Date

2023-02-21 17:28:41 UTC

HMDB ID

HMDB0041410

Secondary Accession Numbers

HMDB41410

Metabolite Identification

Common Name

2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one

Description

2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 2,3-dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one.

Structure

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

HMDB0041410
     RDKit          3D
2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.7630   -0.3590   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    0.0907    0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    0.1935    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    0.6542    1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    0.7785    1.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372    0.4296    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -0.0292   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671   -0.1538   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820   -0.3945   -1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -1.2255   -2.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076    0.2462   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670    0.1300   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    0.9826   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263   -1.3552   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    0.5315    0.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454    0.0692   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679   -1.4831   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8220   -0.1266   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439    0.9431    2.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895    1.1378    2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924   -0.5246   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    1.3031   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   -0.3266   -2.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397    1.6822   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985    0.3134   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577    1.6031    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -1.6555    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -1.9206   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277   -1.5344   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  8  3  1  0
 15  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  8 21  1  0
 11 22  1  0
 11 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
M  END

  Mrv0541 05061312392D          

 15 16  0  0  0  0            999 V2000
    5.0993    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041410

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(OC(C)(C)CC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O3/c1-12(2)7-10(13)9-6-8(14-3)4-5-11(9)15-12/h4-6H,7H2,1-3H3

> <INCHI_KEY>
ZCZUDOBLRMXOGV-UHFFFAOYSA-N

> <FORMULA>
C12H14O3

> <MOLECULAR_WEIGHT>
206.2378

> <EXACT_MASS>
206.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.983084551029467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
1.8510442553333335

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.838649845683765

> <JCHEM_PKA_STRONGEST_BASIC>
-4.558088639586631

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
56.58450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-2,2-dimethyl-3H-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0041410
     RDKit          3D
2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.7630   -0.3590   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    0.0907    0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    0.1935    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    0.6542    1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    0.7785    1.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372    0.4296    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -0.0292   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671   -0.1538   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820   -0.3945   -1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -1.2255   -2.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076    0.2462   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670    0.1300   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    0.9826   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263   -1.3552   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    0.5315    0.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454    0.0692   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679   -1.4831   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8220   -0.1266   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439    0.9431    2.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895    1.1378    2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924   -0.5246   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    1.3031   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   -0.3266   -2.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397    1.6822   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985    0.3134   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577    1.6031    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -1.6555    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -1.9206   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277   -1.5344   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  8  3  1  0
 15  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  8 21  1  0
 11 22  1  0
 11 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  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       9.519   0.267   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.529  -1.447   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   14                                                            
CONECT    4    5    8                                                       
CONECT    5    4   11                                                       
CONECT    6    8    9                                                       
CONECT    7   10   12                                                       
CONECT    8    4    6   14                                                  
CONECT    9    6   10   11                                                  
CONECT   10    7    9   13                                                  
CONECT   11    5    9   15                                                  
CONECT   12    1    2    7   15                                             
CONECT   13   10                                                            
CONECT   14    3    8                                                       
CONECT   15   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0041410
HETATM    1  C1  UNL     1       4.763  -0.359  -0.557  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.034   0.091   0.542  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.663   0.193   0.596  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.050   0.654   1.743  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.682   0.778   1.856  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.137   0.430   0.777  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.480  -0.029  -0.364  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.867  -0.154  -0.475  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.382  -0.394  -1.494  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.047  -1.226  -2.333  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.708   0.246  -1.567  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.367   0.130  -0.185  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.614   0.983  -0.114  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.726  -1.355  -0.046  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.499   0.532   0.831  1.00  0.00           O  
HETATM   16  H1  UNL     1       4.345   0.069  -1.476  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.668  -1.483  -0.572  1.00  0.00           H  
HETATM   18  H3  UNL     1       5.822  -0.127  -0.394  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.644   0.943   2.622  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.190   1.138   2.748  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.292  -0.525  -1.409  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.637   1.303  -1.848  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.396  -0.327  -2.253  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.640   1.682  -0.973  1.00  0.00           H  
HETATM   25  H10 UNL     1      -4.498   0.313  -0.077  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.658   1.603   0.804  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.798  -1.656   1.017  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.860  -1.921  -0.476  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.628  -1.534  -0.629  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   19
CONECT    5    6    6   20
CONECT    6    7   15
CONECT    7    8    8    9
CONECT    8   21
CONECT    9   10   10   11
CONECT   11   12   22   23
CONECT   12   13   14   15
CONECT   13   24   25   26
CONECT   14   27   28   29
END

HMDB0041410
     RDKit          3D
2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.7630   -0.3590   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    0.0907    0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    0.1935    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    0.6542    1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818    0.7785    1.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372    0.4296    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -0.0292   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671   -0.1538   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820   -0.3945   -1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -1.2255   -2.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076    0.2462   -1.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670    0.1300   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    0.9826   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263   -1.3552   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    0.5315    0.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454    0.0692   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6679   -1.4831   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8220   -0.1266   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439    0.9431    2.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895    1.1378    2.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924   -0.5246   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    1.3031   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   -0.3266   -2.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6397    1.6822   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985    0.3134   -0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577    1.6031    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -1.6555    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -1.9206   -0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6277   -1.5344   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  8  3  1  0
 15  6  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  8 21  1  0
 11 22  1  0
 11 23  1  0
 13 24  1  0
 13 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₄O₃

Average Molecular Weight

206.2378

Monoisotopic Molecular Weight

206.094294314

IUPAC Name

6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

6-methoxy-2,2-dimethyl-3H-1-benzopyran-4-one

CAS Registry Number

13229-59-9

SMILES

COC1=CC2=C(OC(C)(C)CC2=O)C=C1

InChI Identifier

InChI=1S/C12H14O3/c1-12(2)7-10(13)9-6-8(14-3)4-5-11(9)15-12/h4-6H,7H2,1-3H3

InChI Key

ZCZUDOBLRMXOGV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Chromone
Aryl alkyl ketone
Aryl ketone
Anisole
Alkyl aryl ether
Benzenoid
Ketone
Oxacycle
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041410)
Cytoplasm (HMDB: HMDB0041410)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041410)

Source

Exogenous

Exogenous (HMDB: HMDB0041410)

Food

Food (HMDB: HMDB0041410)

Plant (HMDB: HMDB0041410)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041410)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	75 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	247.5 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	0.23 g/L	ALOGPS
logP	2.44	ALOGPS
logP	1.85	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	14.84	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	56.58 m³·mol⁻¹	ChemAxon
Polarizability	21.98 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	147.123	31661259
DarkChem	[M-H]-	147.97	31661259
DeepCCS	[M+H]+	151.587	30932474
DeepCCS	[M-H]-	149.229	30932474
DeepCCS	[M-2H]-	182.877	30932474
DeepCCS	[M+Na]+	157.812	30932474
AllCCS	[M+H]+	144.1	32859911
AllCCS	[M+H-H2O]+	139.8	32859911
AllCCS	[M+NH4]+	148.0	32859911
AllCCS	[M+Na]+	149.2	32859911
AllCCS	[M-H]-	149.2	32859911
AllCCS	[M+Na-2H]-	149.4	32859911
AllCCS	[M+HCOO]-	149.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one	COC1=CC2=C(OC(C)(C)CC2=O)C=C1	2530.6	Standard polar	33892256
2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one	COC1=CC2=C(OC(C)(C)CC2=O)C=C1	1723.8	Standard non polar	33892256
2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one	COC1=CC2=C(OC(C)(C)CC2=O)C=C1	1615.1	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 - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-06r7-2910000000-efebf59f127c93505661	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 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 - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 10V, Positive-QTOF	splash10-0a4i-3390000000-f15d7d4401777ad96adf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 20V, Positive-QTOF	splash10-0a4i-2930000000-b8ae419b64ed99e72554	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 40V, Positive-QTOF	splash10-0a4i-9200000000-3022d64986e3954cff07	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 10V, Negative-QTOF	splash10-0a4i-0090000000-47bfc89d57407c05f732	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 20V, Negative-QTOF	splash10-0a4i-0290000000-fbbfa9888e7a9b07a83a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 40V, Negative-QTOF	splash10-0a4i-9600000000-e8375901ad11bbc45c37	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 10V, Negative-QTOF	splash10-0a4i-0090000000-7dfb89b28793cf9b7fbb	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 20V, Negative-QTOF	splash10-0a4i-1390000000-cd2d2cd9fd95706854b2	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 40V, Negative-QTOF	splash10-0a4i-5910000000-8828546362a631221ffe	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 10V, Positive-QTOF	splash10-0a4i-0190000000-218faacc40437349c7d5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 20V, Positive-QTOF	splash10-0avi-1940000000-1cb42afe11fe399d7b75	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one 40V, Positive-QTOF	splash10-0ab9-8900000000-7ce3fd6909f9ba81af29	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB021355

KNApSAcK ID

C00042065

Chemspider ID

10359949

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12531626

PDB ID

Not Available

ChEBI ID

166521

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1892161

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 2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one (HMDB0041410)

MOL for HMDB0041410 (2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one)

3D MOL for HMDB0041410 (2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one)

3D SDF for HMDB0041410 (2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one)

3D-SDF for HMDB0041410 (2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one)

PDB for HMDB0041410 (2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one)

3D PDB for HMDB0041410 (2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one)

SMILES for HMDB0041410 (2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one)

INCHI for HMDB0041410 (2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one)

Structure for HMDB0041410 (2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one)

3D Structure for HMDB0041410 (2,3-Dihydro-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra