Showing metabocard for O-Dimethoxybenzene (MMDBc0047733)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:40:10 UTC
Update Date2022-09-01 01:47:53 UTC
Metabolite IDMMDBc0047733
Metabolite Identification
Common NameO-Dimethoxybenzene
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f12414f5880>


  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:0x00007f12414f5880>

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:0x00007f12414f5880>


  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:0x00007f12414f5880>

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:0x00007f12414f5880>

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:0x00007f12414f5880>

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:0x00007f12414f5880>

COC1=CC=CC=C1OC
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INCHI for #<Metabolite:0x00007f12414f5880>

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