Showing metabocard for 4,7-Dimethylbenzofuran (MMDBc0047661)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:36:31 UTC
Update Date2022-09-01 01:47:34 UTC
Metabolite IDMMDBc0047661
Metabolite Identification
Common Name4,7-Dimethylbenzofuran
DescriptionBenzofuran, 4,7-dimethyl- belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Benzofuran, 4,7-dimethyl- is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecb1021958>

33109
  Mrv0541 12191221402D          

 21 22  0  0  0  0            999 V2000
    3.8597   -0.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186    1.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  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
M  END
Download

3D MOL for #<Metabolite:0x00007fecb1021958>

HMDB0059897
     RDKit          3D
Benzofuran, 4,7-dimethyl-
 21 22  0  0  0  0  0  0  0  0999 V2000
    2.8289   -0.2813   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486   -0.4051   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -1.6305   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   -1.7336   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677   -0.6287   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -0.7539   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409    0.5923    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198    1.7982    0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539    2.6837    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    2.0282    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    0.6982    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872    0.5346   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   -0.1159    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2377   -1.2834   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.4864   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565   -2.6890   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894   -1.0740    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    0.1680   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -1.6203   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    3.7653    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    2.4335    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  9 20  1  0
 10 21  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007fecb1021958>

33109
  Mrv0541 12191221402D          

 21 22  0  0  0  0            999 V2000
    3.8597   -0.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186    1.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  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
M  END
> <DATABASE_ID>
MMDBc0047661

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C1=C([H])C2=C(C([H])=C([H])C(=C2O1)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O/c1-7-3-4-8(2)10-9(7)5-6-11-10/h3-6H,1-2H3

> <INCHI_KEY>
PFXVPEGRXODMIQ-UHFFFAOYSA-N

> <FORMULA>
C10H10O

> <MOLECULAR_WEIGHT>
146.1858

> <EXACT_MASS>
146.073164942

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.508785434602927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,7-dimethyl-1-benzofuran

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.1592119953333326

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.065932072861942

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
44.981500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzofuran, 4,7-dimethyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fecb1021958>

HMDB0059897
     RDKit          3D
Benzofuran, 4,7-dimethyl-
 21 22  0  0  0  0  0  0  0  0999 V2000
    2.8289   -0.2813   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486   -0.4051   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -1.6305   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   -1.7336   -0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677   -0.6287   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -0.7539   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409    0.5923    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198    1.7982    0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539    2.6837    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    2.0282    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    0.6982    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1872    0.5346   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   -0.1159    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2377   -1.2834   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.4864   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565   -2.6890   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894   -1.0740    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619    0.1680   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -1.6203   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    3.7653    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    2.4335    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  2  1  0
 11  7  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  9 20  1  0
 10 21  1  0
M  END
Download

PDB for #<Metabolite:0x00007fecb1021958>

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 33109                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0       7.205  -1.239   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.747   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.747  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.080   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.205   1.239   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.104   0.000   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       2.253   1.247   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       2.253  -1.247   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       7.501   2.147   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       5.369   3.080   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       4.414   4.035   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       3.459   3.080   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       3.459  -3.080   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       4.414  -4.035   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       5.369  -3.080   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       9.058   0.000   0.000  0.00  0.00           H+0
CONECT    1    3   11                                                       
CONECT    2    3    4    8                                                  
CONECT    3    1    2    5                                                  
CONECT    4    2    6    9                                                  
CONECT    5    3    7   10                                                  
CONECT    6    4    7   12                                                  
CONECT    7    5    6   13                                                  
CONECT    8    2   11   14                                                  
CONECT    9    4   15   16   17                                             
CONECT   10    5   18   19   20                                             
CONECT   11    1    8   21                                                  
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                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END
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3D PDB for #<Metabolite:0x00007fecb1021958>

COMPND    HMDB0059897
HETATM    1  C1  UNL     1       2.829  -0.281  -0.128  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.349  -0.405  -0.101  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.718  -1.631  -0.241  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.662  -1.734  -0.214  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.468  -0.629  -0.047  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.955  -0.754  -0.020  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.841   0.592   0.093  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.320   1.798   0.263  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.354   2.684   0.350  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.863   2.028   0.229  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.538   0.698   0.066  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.187   0.535  -0.758  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.229  -0.116   0.908  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.238  -1.283  -0.434  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.356  -2.486  -0.371  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.157  -2.689  -0.324  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.289  -1.074   1.010  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.462   0.168  -0.349  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.213  -1.620  -0.680  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.445   3.765   0.493  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.859   2.434   0.253  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6    7
CONECT    6   17   18   19
CONECT    7    8   11   11
CONECT    8    9
CONECT    9   10   10   20
CONECT   10   11   21
END
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SMILES for #<Metabolite:0x00007fecb1021958>

[H]C1=C([H])C2=C(C([H])=C([H])C(=C2O1)C([H])([H])[H])C([H])([H])[H]
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INCHI for #<Metabolite:0x00007fecb1021958>

InChI=1S/C10H10O/c1-7-3-4-8(2)10-9(7)5-6-11-10/h3-6H,1-2H3
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SynonymsNot Available
Molecular FormulaC10H10O
Average Mass146.1858
Monoisotopic Mass146.073164942
IUPAC Name4,7-dimethyl-1-benzofuran
Traditional Namebenzofuran, 4,7-dimethyl-
CAS Registry NumberNot Available
SMILES
[H]C1=C([H])C2=C(C([H])=C([H])C(=C2O1)C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C10H10O/c1-7-3-4-8(2)10-9(7)5-6-11-10/h3-6H,1-2H3
InChI KeyPFXVPEGRXODMIQ-UHFFFAOYSA-N