Showing metabocard for 1,7-Dimethylnaphthalene (MMDBc0047636)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:35:15 UTC
Update Date2024-10-17 04:18:12 UTC
Metabolite IDMMDBc0047636
Metabolite Identification
Common Name1,7-Dimethylnaphthalene
Description1,7-Dimethylnaphthalene, also known as 1,7-DMN, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 1,7-Dimethylnaphthalene is possibly neutral. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9235145a68>

11326
  Mrv0541 12191221202D          

 24 25  0  0  0  0            999 V2000
    3.7934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309   -0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -1.2660    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
    3.0789   -0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    1.7775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -0.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    1.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099   -1.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155   -1.7775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328   -1.2720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    0.0304    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
    1.9058   -0.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9235145a68>

HMDB0059854
     RDKit          3D
1,7-Dimethylnaphthalene
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.4097    0.1860    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481   -0.0559   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276   -0.6739   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987   -0.9308   -1.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -0.5581   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649   -0.8309   -1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967   -0.4584   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    0.1521    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    0.4147    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608    1.0729    2.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333    0.0542    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    0.2975    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453   -0.0070    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    1.2508    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508   -0.5081    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -0.9602   -1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -1.4084   -2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120   -1.3204   -2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547   -0.6617   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    0.4441    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852    0.6680    2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    2.1687    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296    0.8923    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790    0.7724    1.5554 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
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  2  1  0
 11  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
 12 24  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9235145a68>

11326
  Mrv0541 12191221202D          

 24 25  0  0  0  0            999 V2000
    3.7934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309   -0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -1.2660    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
    3.0789   -0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    1.7775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    1.0808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -0.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204    1.0996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099   -1.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155   -1.7775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328   -1.2720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    0.0304    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
    1.9058   -0.8555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047636

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C1=C([H])C(=C2C([H])=C(C([H])=C([H])C2=C1[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H12/c1-9-6-7-11-5-3-4-10(2)12(11)8-9/h3-8H,1-2H3

> <INCHI_KEY>
SPUWFVKLHHEKGV-UHFFFAOYSA-N

> <FORMULA>
C12H12

> <MOLECULAR_WEIGHT>
156.2237

> <EXACT_MASS>
156.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.80797583855136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,7-dimethylnaphthalene

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
3.9895653513333333

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
52.59060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7-dimethylnaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9235145a68>

HMDB0059854
     RDKit          3D
1,7-Dimethylnaphthalene
 24 25  0  0  0  0  0  0  0  0999 V2000
    3.4097    0.1860    0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481   -0.0559   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9276   -0.6739   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987   -0.9308   -1.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -0.5581   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649   -0.8309   -1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967   -0.4584   -1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    0.1521    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    0.4147    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608    1.0729    2.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3333    0.0542    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    0.2975    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453   -0.0070    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    1.2508    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508   -0.5081    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -0.9602   -1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961   -1.4084   -2.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120   -1.3204   -2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547   -0.6617   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327    0.4441    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852    0.6680    2.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    2.1687    1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296    0.8923    2.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790    0.7724    1.5554 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
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  2  1  0
 11  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
 12 24  1  0
M  END
Download

PDB for #<Metabolite:0x00007f9235145a68>

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 11326                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  C   UNK     0       7.081   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.081   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.458  -0.823   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.747  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.458   2.363   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.853  -0.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.853   1.572   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.440  -2.363   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.080  -0.770   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       5.747  -1.725   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       5.747   3.265   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       8.447   3.318   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       3.587   2.017   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0      10.678  -0.513   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      10.678   2.053   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       7.485  -2.352   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       8.429  -3.318   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       9.395  -2.374   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.603   0.057   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.253  -1.247   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.557  -1.597   0.000  0.00  0.00           H+0
CONECT    1    2    3    4                                                  
CONECT    2    1    6    7                                                  
CONECT    3    1    9   11                                                  
CONECT    4    1    5   13                                                  
CONECT    5    4    8   12                                                  
CONECT    6    2    8   14                                                  
CONECT    7    2   10   15                                                  
CONECT    8    5    6   16                                                  
CONECT    9    3   10   17                                                  
CONECT   10    7    9   18                                                  
CONECT   11    3   19   20   21                                             
CONECT   12    5   22   23   24                                             
CONECT   13    4                                                            
CONECT   14    6                                                            
CONECT   15    7                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   11                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   12                                                            
CONECT   24   12                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END
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3D PDB for #<Metabolite:0x00007f9235145a68>

COMPND    HMDB0059854
HETATM    1  C1  UNL     1       3.410   0.186   0.494  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.048  -0.056  -0.051  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.928  -0.674  -1.292  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.699  -0.931  -1.861  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.453  -0.558  -1.168  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.665  -0.831  -1.769  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.797  -0.458  -1.076  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.718   0.152   0.148  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.501   0.415   0.728  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.461   1.073   2.045  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.333   0.054   0.061  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.895   0.297   0.603  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.345  -0.007   1.600  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.638   1.251   0.318  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.151  -0.508   0.103  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.841  -0.960  -1.823  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.596  -1.408  -2.820  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.712  -1.320  -2.749  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.755  -0.662  -1.526  1.00  0.00           H  
HETATM   20  H8  UNL     1      -3.633   0.444   0.689  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.685   0.668   2.725  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.387   2.169   1.901  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.430   0.892   2.556  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.979   0.772   1.555  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3   12
CONECT    3    4   16
CONECT    4    5    5   17
CONECT    5    6   11
CONECT    6    7    7   18
CONECT    7    8   19
CONECT    8    9    9   20
CONECT    9   10   11
CONECT   10   21   22   23
CONECT   11   12   12
CONECT   12   24
END
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SMILES for #<Metabolite:0x00007f9235145a68>

[H]C1=C([H])C(=C2C([H])=C(C([H])=C([H])C2=C1[H])C([H])([H])[H])C([H])([H])[H]
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INCHI for #<Metabolite:0x00007f9235145a68>

InChI=1S/C12H12/c1-9-6-7-11-5-3-4-10(2)12(11)8-9/h3-8H,1-2H3
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Synonyms
ValueSource
1,7-DMNChEBI
Molecular FormulaC12H12
Average Mass156.2237
Monoisotopic Mass156.093900384
IUPAC Name1,7-dimethylnaphthalene
Traditional Name1,7-dimethylnaphthalene
CAS Registry NumberNot Available
SMILES
[H]C1=C([H])C(=C2C([H])=C(C([H])=C([H])C2=C1[H])C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C12H12/c1-9-6-7-11-5-3-4-10(2)12(11)8-9/h3-8H,1-2H3
InChI KeySPUWFVKLHHEKGV-UHFFFAOYSA-N