Showing metabocard for 3,5-Dimethoxytoluene (MMDBc0047658)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:36:20 UTC
Update Date2022-09-01 01:47:33 UTC
Metabolite IDMMDBc0047658
Metabolite Identification
Common Name3,5-Dimethoxytoluene
Description3,5-Dimethoxytoluene, also known as DMT or orcinol dimethyl ether, belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. 3,5-Dimethoxytoluene is an extremely weak basic (essentially neutral) compound (based on its pKa). These are organic compounds contaiing a methoxybenzene or a derivative thereof.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46f80876e0>

77844
  Mrv0541 12191221372D          

 23 23  0  0  0  0            999 V2000
    1.6500   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -1.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637   -0.5883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    1.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    2.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f46f80876e0>

HMDB0059853
     RDKit          3D
3,5-Dimethoxytoluene
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.3278   -1.6116    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430   -0.3003    0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -0.0491    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    1.2457   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797    1.5676   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    2.9970   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126    0.5727   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -0.7292    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -1.7685    0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962   -1.5330    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -1.0408    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -1.9341    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755   -2.2782   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -1.6379    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258    2.0288   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    3.1873   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    3.5304    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    3.3720   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    0.8362   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -1.0240    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665   -2.4604   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -0.8884   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -2.0821    0.3245 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f46f80876e0>

77844
  Mrv0541 12191221372D          

 23 23  0  0  0  0            999 V2000
    1.6500   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -1.4742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7637   -0.5883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    1.4133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    2.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047658

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3

> <INCHI_KEY>
RIZBLVRXRWHLFA-UHFFFAOYSA-N

> <FORMULA>
C9H12O2

> <MOLECULAR_WEIGHT>
152.1904

> <EXACT_MASS>
152.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.83841989566584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dimethoxy-5-methylbenzene

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.171324674

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.534991701295333

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
44.0256

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dimethoxy-5-methylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f46f80876e0>

HMDB0059853
     RDKit          3D
3,5-Dimethoxytoluene
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.3278   -1.6116    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430   -0.3003    0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -0.0491    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556    1.2457   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797    1.5676   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    2.9970   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126    0.5727   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -0.7292    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064   -1.7685    0.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0962   -1.5330    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -1.0408    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -1.9341    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755   -2.2782   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -1.6379    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258    2.0288   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    3.1873   -0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461    3.5304    0.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    3.3720   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    0.8362   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -1.0240    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665   -2.4604   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -0.8884   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -2.0821    0.3245 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
 11 23  1  0
M  END
Download

PDB for #<Metabolite:0x00007f46f80876e0>

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 77844                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0       3.080  -1.925   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       5.747   2.695   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.081  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414  -1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.747   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.747  -1.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.415  -1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080  -3.465   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.081   3.465   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       7.908   0.862   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       5.747  -2.880   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       3.587   0.862   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       7.937  -2.752   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       9.242  -2.402   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       8.892  -1.098   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.125  -3.465   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       3.080  -4.420   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       4.035  -3.465   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       7.559   2.638   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       7.908   3.942   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       6.604   4.292   0.000  0.00  0.00           H+0
CONECT    1    4   10                                                       
CONECT    2    5   11                                                       
CONECT    3    6    7    9                                                  
CONECT    4    1    7    8                                                  
CONECT    5    2    6    8                                                  
CONECT    6    3    5   12                                                  
CONECT    7    3    4   13                                                  
CONECT    8    4    5   14                                                  
CONECT    9    3   15   16   17                                             
CONECT   10    1   18   19   20                                             
CONECT   11    2   21   22   23                                             
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16    9                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   10                                                            
CONECT   20   10                                                            
CONECT   21   11                                                            
CONECT   22   11                                                            
CONECT   23   11                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END
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3D PDB for #<Metabolite:0x00007f46f80876e0>

COMPND    HMDB0059853
HETATM    1  C1  UNL     1       3.328  -1.612   0.420  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.843  -0.300   0.217  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.490  -0.049   0.099  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.056   1.246  -0.099  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.280   1.568  -0.226  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.598   2.997  -0.434  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.213   0.573  -0.154  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.808  -0.729   0.043  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.706  -1.768   0.123  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.096  -1.533   0.004  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.536  -1.041   0.169  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.093  -1.934   1.456  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.775  -2.278  -0.271  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.425  -1.638   0.240  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.826   2.029  -0.153  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.649   3.187  -0.651  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.246   3.530   0.495  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.088   3.372  -1.239  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.247   0.836  -0.254  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.452  -1.024   0.916  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.666  -2.460  -0.130  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.333  -0.888  -0.892  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.834  -2.082   0.324  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   15
CONECT    5    6    7    7
CONECT    6   16   17   18
CONECT    7    8   19
CONECT    8    9   11   11
CONECT    9   10
CONECT   10   20   21   22
CONECT   11   23
END
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SMILES for #<Metabolite:0x00007f46f80876e0>

[H]C1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[H]
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INCHI for #<Metabolite:0x00007f46f80876e0>

InChI=1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3
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Synonyms
ValueSource
1,5-Dimethoxy-3-methylbenzeneChEBI
5-Methylresorcinol dimethyl etherChEBI
DMTChEBI
Orcinol dimethyl etherChEBI
Molecular FormulaC9H12O2
Average Mass152.1904
Monoisotopic Mass152.083729628
IUPAC Name1,3-dimethoxy-5-methylbenzene
Traditional Name1,3-dimethoxy-5-methylbenzene
CAS Registry NumberNot Available
SMILES
[H]C1=C(OC([H])([H])[H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3
InChI KeyRIZBLVRXRWHLFA-UHFFFAOYSA-N