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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:29:42 UTC

Update Date

2021-09-26 23:17:23 UTC

HMDB ID

HMDB0259688

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dimethylmethoxy chromanol

Description

7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-ol 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. Based on a literature review very few articles have been published on 7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dimethylmethoxy chromanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dimethylmethoxy chromanol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0259688
     RDKit          3D
Dimethylmethoxy chromanol
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.8586    1.8083   -0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    0.7141   -0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    0.0695    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    0.5187   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -0.1069   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -1.1977    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -1.6668    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -1.0041    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -1.4766    1.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -1.8252    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627   -0.6913    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    0.2047   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156    1.6374    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862   -0.2247   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326    0.2809   -0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    2.5639   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    2.2686   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047    1.5391   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    1.3764   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -2.5163    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663   -1.0377    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -2.5119    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -2.3423   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -0.1167    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734   -1.1104    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    1.6250    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    2.0073    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    2.2166   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895    0.6159   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -1.1153   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677   -0.5021   -0.6262 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
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  8  3  1  0
 15  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  1  0
M  END


  Mrv1652309122100302D          

 15 16  0  0  0  0            999 V2000
    0.4323   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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   -1.6500    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
    1.4289   -1.6500    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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259688

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2CCC(C)(C)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O3/c1-12(2)5-4-8-6-9(13)11(14-3)7-10(8)15-12/h6-7,13H,4-5H2,1-3H3

> <INCHI_KEY>
JXPHIHWXMBYJAU-UHFFFAOYSA-N

> <FORMULA>
C12H16O3

> <MOLECULAR_WEIGHT>
208.257

> <EXACT_MASS>
208.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.87367877141662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.5359468273333325

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.441449816479004

> <JCHEM_PKA_STRONGEST_BASIC>
-4.578944965139566

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
57.93290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259688
     RDKit          3D
Dimethylmethoxy chromanol
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.8586    1.8083   -0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    0.7141   -0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    0.0695    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    0.5187   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -0.1069   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -1.1977    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -1.6668    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -1.0041    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -1.4766    1.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -1.8252    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627   -0.6913    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    0.2047   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156    1.6374    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862   -0.2247   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326    0.2809   -0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    2.5639   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    2.2686   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047    1.5391   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    1.3764   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -2.5163    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663   -1.0377    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -2.5119    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -2.3423   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -0.1167    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734   -1.1104    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    1.6250    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    2.0073    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    2.2166   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895    0.6159   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -1.1153   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677   -0.5021   -0.6262 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
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  8  3  1  0
 15  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       0.807  -3.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.183  -2.043   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11   15                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10    2                                                       
CONECT   12    8   13                                                       
CONECT   13   12                                                            
CONECT   14    7                                                            
CONECT   15    2                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0259688
HETATM    1  C1  UNL     1       3.859   1.808  -0.944  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.772   0.714  -0.086  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.575   0.069   0.128  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.454   0.519  -0.518  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.236  -0.107  -0.325  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.168  -1.198   0.535  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.265  -1.667   1.191  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.476  -1.004   0.966  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.577  -1.477   1.626  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.166  -1.825   0.701  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.163  -0.691   0.903  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.200   0.205  -0.295  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.516   1.637   0.156  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.286  -0.225  -1.254  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.933   0.281  -0.934  1.00  0.00           O  
HETATM   16  H1  UNL     1       3.111   2.564  -0.675  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.864   2.269  -0.860  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.705   1.539  -2.020  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.508   1.376  -1.194  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.188  -2.516   1.855  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.466  -1.038   1.499  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.195  -2.512   1.558  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.402  -2.342  -0.254  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.816  -0.117   1.792  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.173  -1.110   1.076  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.348   1.625   0.868  1.00  0.00           H  
HETATM   27  H12 UNL     1      -1.559   2.007   0.606  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.711   2.217  -0.757  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.590   0.616  -1.903  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.998  -1.115  -1.813  1.00  0.00           H  
HETATM   31  H16 UNL     1      -4.168  -0.502  -0.626  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   15
CONECT    6    7   10
CONECT    7    8    8   20
CONECT    8    9
CONECT    9   21
CONECT   10   11   22   23
CONECT   11   12   24   25
CONECT   12   13   14   15
CONECT   13   26   27   28
CONECT   14   29   30   31
END

HMDB0259688
     RDKit          3D
Dimethylmethoxy chromanol
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.8586    1.8083   -0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    0.7141   -0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    0.0695    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    0.5187   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -0.1069   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -1.1977    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -1.6668    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -1.0041    0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768   -1.4766    1.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -1.8252    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627   -0.6913    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    0.2047   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156    1.6374    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2862   -0.2247   -1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326    0.2809   -0.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    2.5639   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    2.2686   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7047    1.5391   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    1.3764   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -2.5163    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663   -1.0377    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -2.5119    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -2.3423   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -0.1167    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734   -1.1104    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    1.6250    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593    2.0073    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    2.2166   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895    0.6159   -1.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -1.1153   -1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677   -0.5021   -0.6262 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
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  8  3  1  0
 15  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4-Dihydro-6-hydroxy-7-methoxy-2,2-dimethyl-1(2H)-benzopyran	MeSH
CR 6	MeSH
CR-6 Compound	MeSH

Chemical Formula

C₁₂H₁₆O₃

Average Molecular Weight

208.257

Monoisotopic Molecular Weight

208.109944375

IUPAC Name

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

Traditional Name

7-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-ol

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2CCC(C)(C)OC2=C1

InChI Identifier

InChI=1S/C12H16O3/c1-12(2)5-4-8-6-9(13)11(14-3)7-10(8)15-12/h6-7,13H,4-5H2,1-3H3

InChI Key

JXPHIHWXMBYJAU-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
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Oxacycle
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	2.69	ALOGPS
logP	2.54	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	10.44	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	57.93 m³·mol⁻¹	ChemAxon
Polarizability	22.87 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
DeepCCS	[M+H]+	150.068	30932474
DeepCCS	[M-H]-	147.71	30932474
DeepCCS	[M-2H]-	181.93	30932474
DeepCCS	[M+Na]+	156.996	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dimethylmethoxy chromanol	COC1=C(O)C=C2CCC(C)(C)OC2=C1	2594.2	Standard polar	33892256
Dimethylmethoxy chromanol	COC1=C(O)C=C2CCC(C)(C)OC2=C1	1644.1	Standard non polar	33892256
Dimethylmethoxy chromanol	COC1=C(O)C=C2CCC(C)(C)OC2=C1	1663.2	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 - Dimethylmethoxy chromanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-0920000000-a99dd025ae2492d24547	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethylmethoxy chromanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethylmethoxy chromanol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethylmethoxy chromanol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8352166

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

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Dimethylmethoxy chromanol (HMDB0259688)

MOL for HMDB0259688 (Dimethylmethoxy chromanol)

3D MOL for HMDB0259688 (Dimethylmethoxy chromanol)

3D SDF for HMDB0259688 (Dimethylmethoxy chromanol)

3D-SDF for HMDB0259688 (Dimethylmethoxy chromanol)

PDB for HMDB0259688 (Dimethylmethoxy chromanol)

3D PDB for HMDB0259688 (Dimethylmethoxy chromanol)

SMILES for HMDB0259688 (Dimethylmethoxy chromanol)

INCHI for HMDB0259688 (Dimethylmethoxy chromanol)

Structure for HMDB0259688 (Dimethylmethoxy chromanol)

3D Structure for HMDB0259688 (Dimethylmethoxy chromanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra