Showing metabocard for O-Dimethoxybenzene (MMDBc0047733)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:40:10 UTC
Update Date2024-04-30 20:29:11 UTC
Metabolite IDMMDBc0047733
Metabolite Identification
Common NameO-Dimethoxybenzene
Description1,2-Dimethoxybenzene, also known as 2-methoxyanisole or catechol 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. 1,2-Dimethoxybenzene is a sweet, creamy, and musty tasting compound. 1,2-Dimethoxybenzene has been detected, but not quantified in, several different foods, such as broccolis (Brassica oleracea var. italica), cauliflowers (Brassica oleracea var. botrytis), evergreen blackberries (Rubus laciniatus), black tea, and blackberries (Rubus). This could make 1,2-dimethoxybenzene a potential biomarker for the consumption of these foods. 1,2-Dimethoxybenzene is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 1,2-Dimethoxybenzene.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecd495f038>


  Mrv1652303202018592D          

 10 10  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    0.0000    0.0000    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
    0.0000    0.8250    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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecd495f038>

HMDB0032139
     RDKit          3D
1,2-Dimethoxybenzene
 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.5297   -2.6793    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -1.9236   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -0.5283   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    0.0701   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    1.4388   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533    2.1768   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    1.6039   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827    0.2352   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065   -0.4078   -0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268    0.3050   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -2.5736    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -3.7650   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221   -2.3254   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237   -0.5086   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    1.8869   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    3.2594   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    2.2602   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515   -0.2920    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.5507   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    1.2166    0.6046 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
  9 10  1  0
  8  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
  7 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END
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3D SDF for #<Metabolite:0x00007fecd495f038>


  Mrv1652303202018592D          

 10 10  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    0.0000    0.0000    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
    0.0000    0.8250    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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047733

> <DATABASE_NAME>
MIME

> <SMILES>
COC1=CC=CC=C1OC

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

> <INCHI_KEY>
ABDKAPXRBAPSQN-UHFFFAOYSA-N

> <FORMULA>
C8H10O2

> <MOLECULAR_WEIGHT>
138.1638

> <EXACT_MASS>
138.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.645007990607237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dimethoxybenzene

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.657903284666667

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.591340062687743

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
38.98440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
veratrole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fecd495f038>

HMDB0032139
     RDKit          3D
1,2-Dimethoxybenzene
 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.5297   -2.6793    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -1.9236   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -0.5283   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    0.0701   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    1.4388   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533    2.1768   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766    1.6039   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827    0.2352   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065   -0.4078   -0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268    0.3050   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023   -2.5736    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -3.7650   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221   -2.3254   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237   -0.5086   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969    1.8869   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307    3.2594   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    2.2602   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515   -0.2920    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.5507   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    1.2166    0.6046 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
  9 10  1  0
  8  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
  7 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
M  END
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PDB for #<Metabolite:0x00007fecd495f038>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8    9                                                  
CONECT    8    6    7   10                                                  
CONECT    9    1    7                                                       
CONECT   10    2    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x00007fecd495f038>

COMPND    HMDB0032139
HETATM    1  C1  UNL     1      -1.530  -2.679   0.012  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.337  -1.924  -0.000  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.462  -0.528  -0.057  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.705   0.070  -0.099  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.816   1.439  -0.155  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.653   2.177  -0.167  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.577   1.604  -0.126  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.683   0.235  -0.070  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.907  -0.408  -0.026  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.127   0.305  -0.036  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.102  -2.574   0.945  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.295  -3.765  -0.176  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.122  -2.325  -0.879  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.624  -0.509  -0.090  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.797   1.887  -0.188  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.731   3.259  -0.211  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.452   2.260  -0.138  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.951  -0.292   0.433  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.438   0.551  -1.067  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.039   1.217   0.605  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   14
CONECT    5    6    6   15
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9
CONECT    9   10
CONECT   10   18   19   20
END
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SMILES for #<Metabolite:0x00007fecd495f038>

COC1=CC=CC=C1OC
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INCHI for #<Metabolite:0x00007fecd495f038>

InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
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Synonyms
ValueSource
2-DimethoxybenzolChEBI
2-MethoxyanisoleChEBI
Catechol dimethyl etherChEBI
Methyl guaiacolChEBI
O,O-Dimethyl catecholChEBI
O-DimethoxybenzeneChEBI
Pyrocatechol dimethyl etherChEBI
VeratroleMeSH
FEMA 3799HMDB
Guaiacol methyletherHMDB
O-Dimethoxy-benzeneHMDB
OrthodimethoxybenzeneHMDB
SyntholHMDB
VeratrolHMDB
1,2-DimethoxybenzeneMeSH
Molecular FormulaC8H10O2
Average Mass138.1638
Monoisotopic Mass138.068079564
IUPAC Name1,2-dimethoxybenzene
Traditional Nameveratrole
CAS Registry NumberNot Available
SMILES
COC1=CC=CC=C1OC
InChI Identifier
InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
InChI KeyABDKAPXRBAPSQN-UHFFFAOYSA-N