Showing metabocard for 1,3-Dimethoxybenzene (MMDBc0001187)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 19:31:27 UTC
Update Date2024-09-29 05:12:40 UTC
Metabolite IDMMDBc0001187
Metabolite Identification
Common Name1,3-Dimethoxybenzene
Description1,3-Dimethoxybenzene is found in mushrooms. 1,3-Dimethoxybenzene is present in fungi. Mushroom odorant substanc
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46c547b518>


  Mrv0541 02241217112D          

 10 10  0  0  0  0            999 V2000
    0.7022   -1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    1.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  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
M  END
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3D MOL for #<Metabolite:0x00007f46c547b518>

HMDB0029672
     RDKit          3D
1,3-Dimethoxybenzene
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.2431    0.8805    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386   -0.4305    0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -0.6149    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -1.9003    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -2.0824    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655   -1.0072    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    0.2748    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    1.3822    0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    1.2221   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    0.4667    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    1.4364   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442    0.9186    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    1.4506    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500   -2.7631    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983   -3.0903    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -1.1879   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    2.1848   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655    0.9169    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    0.4529   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    1.4901    0.1207 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  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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3D SDF for #<Metabolite:0x00007f46c547b518>


  Mrv0541 02241217112D          

 10 10  0  0  0  0            999 V2000
    0.7022   -1.4457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    1.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  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
M  END
> <DATABASE_ID>
MMDBc0001187

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=CC(OC)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3

> <INCHI_KEY>
DPZNOMCNRMUKPS-UHFFFAOYSA-N

> <FORMULA>
C8H10O2

> <MOLECULAR_WEIGHT>
138.1638

> <EXACT_MASS>
138.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.70467633736014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dimethoxybenzene

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.657903284666667

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5349504225246555

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
38.98440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
M-dimethoxybenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f46c547b518>

HMDB0029672
     RDKit          3D
1,3-Dimethoxybenzene
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.2431    0.8805    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386   -0.4305    0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -0.6149    0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -1.9003    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -2.0824    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655   -1.0072    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    0.2748    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    1.3822    0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0907    1.2221   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    0.4667    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926    1.4364   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3442    0.9186    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225    1.4506    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5500   -2.7631    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983   -3.0903    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -1.1879   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    2.1848   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655    0.9169    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    0.4529   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    1.4901    0.1207 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  1  0
  8  9  1  0
  7 10  2  0
 10  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  9 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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PDB for #<Metabolite:0x00007f46c547b518>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       1.311  -2.699   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.699  -1.927   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.311   1.927   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.699   2.699   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.078  -1.927   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.311  -2.699   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.699  -1.927   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.699  -0.387   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.311   0.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.078  -0.387   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1                                                            
CONECT    3    4    9                                                       
CONECT    4    3                                                            
CONECT    5    1    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    3    8   10                                                  
CONECT   10    5    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x00007f46c547b518>

COMPND    HMDB0029672
HETATM    1  C1  UNL     1      -3.243   0.880   0.225  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.739  -0.430   0.210  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.369  -0.615   0.152  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.871  -1.900   0.138  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.495  -2.082   0.080  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.366  -1.007   0.037  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.851   0.275   0.052  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.686   1.382   0.011  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.091   1.222  -0.049  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.518   0.467   0.110  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.793   1.436  -0.631  1.00  0.00           H  
HETATM   12  H2  UNL     1      -4.344   0.919   0.202  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.923   1.451   1.136  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.550  -2.763   0.172  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.898  -3.090   0.069  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.450  -1.188  -0.008  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.566   2.185  -0.343  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.466   0.917   0.962  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.376   0.453  -0.791  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.897   1.490   0.121  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   14
CONECT    5    6    6   15
CONECT    6    7   16
CONECT    7    8   10   10
CONECT    8    9
CONECT    9   17   18   19
CONECT   10   20
END
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SMILES for #<Metabolite:0x00007f46c547b518>

COC1=CC(OC)=CC=C1
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INCHI for #<Metabolite:0x00007f46c547b518>

InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3
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Synonyms
ValueSource
3-MethoxyanisoleHMDB
Butyl ricinoleateHMDB
Dimethyl resorcinolHMDB
DimethylresorcinolHMDB
m-Dimethoxy-benzeneHMDB
m-DimethoxybenzeneHMDB
m-MethoxyanisoleHMDB
Resorcinol dimethyl etherHMDB
Meta-dimethoxybenzeneHMDB
Molecular FormulaC8H10O2
Average Mass138.1638
Monoisotopic Mass138.068079564
IUPAC Name1,3-dimethoxybenzene
Traditional NameM-dimethoxybenzene
CAS Registry NumberNot Available
SMILES
COC1=CC(OC)=CC=C1
InChI Identifier
InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3
InChI KeyDPZNOMCNRMUKPS-UHFFFAOYSA-N