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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:37:07 UTC

Update Date

2021-09-26 22:57:24 UTC

HMDB ID

HMDB0247615

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9,10-Dimethylanthracene

Description

9,10-Dimethylanthracene belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Based on a literature review a significant number of articles have been published on 9,10-Dimethylanthracene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9,10-dimethylanthracene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9,10-Dimethylanthracene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0247615
     RDKit          3D
9,10-Dimethylanthracene
 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.1295   -2.8583    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -1.4004    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819   -0.6592    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180   -1.2473    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421   -0.4686    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857    0.9007    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352    1.4975    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050    0.7323    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.3977   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    2.8314   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472    0.6176   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    1.2322   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    0.5063   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942   -0.8606   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -1.4904   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -0.7521   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -3.4104    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -3.1634   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -3.1718    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -2.3301    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058   -0.9624    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014    1.5032    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730    2.5534    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    3.1012    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    3.5182   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    3.0344   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    2.3112   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220    1.0187   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -1.4196   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -2.5614   -0.0760 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 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
  8  3  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END


  Mrv1572004191602092D          

 16 18  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    2.8579    2.4750    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  2  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  2  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247615

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2C=CC=CC2=C(C)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H14/c1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16/h3-10H,1-2H3

> <INCHI_KEY>
JTGMTYWYUZDRBK-UHFFFAOYSA-N

> <FORMULA>
C16H14

> <MOLECULAR_WEIGHT>
206.288

> <EXACT_MASS>
206.109550451

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.560891040930258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9,10-dimethylanthracene

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
4.979042108

> <ALOGPS_LOGS>
-6.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
69.0408

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,10-dimethylanthracene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247615
     RDKit          3D
9,10-Dimethylanthracene
 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.1295   -2.8583    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -1.4004    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819   -0.6592    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180   -1.2473    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421   -0.4686    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857    0.9007    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352    1.4975    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050    0.7323    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.3977   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    2.8314   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472    0.6176   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    1.2322   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    0.5063   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942   -0.8606   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -1.4904   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -0.7521   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -3.4104    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -3.1634   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -3.1718    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -2.3301    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058   -0.9624    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014    1.5032    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730    2.5534    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    3.1012    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    3.5182   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    3.0344   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    2.3112   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220    1.0187   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -1.4196   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -2.5614   -0.0760 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 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
  8  3  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3    5    7                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4   10                                                       
CONECT    7    3   13                                                       
CONECT    8    4   14                                                       
CONECT    9    5   15                                                       
CONECT   10    6   16                                                       
CONECT   11    1   13   14                                                  
CONECT   12    2   15   16                                                  
CONECT   13    7   11   15                                                  
CONECT   14    8   11   16                                                  
CONECT   15    9   12   13                                                  
CONECT   16   10   12   14                                                  
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END

COMPND    HMDB0247615
HETATM    1  C1  UNL     1      -0.129  -2.858   0.087  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.148  -1.400   0.056  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.282  -0.659   0.118  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.518  -1.247   0.227  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.642  -0.469   0.289  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.586   0.901   0.248  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.335   1.497   0.138  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.205   0.732   0.074  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.000   1.398  -0.032  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.194   2.831  -0.088  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.147   0.618  -0.093  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.406   1.232  -0.198  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.559   0.506  -0.258  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.494  -0.861  -0.216  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.262  -1.490  -0.113  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.089  -0.752  -0.051  1.00  0.00           C  
HETATM   17  H1  UNL     1      -1.044  -3.410   0.024  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.453  -3.163  -0.844  1.00  0.00           H  
HETATM   19  H3  UNL     1       0.543  -3.172   0.923  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.570  -2.330   0.263  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.606  -0.962   0.375  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.501   1.503   0.300  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.273   2.553   0.105  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.912   3.101   0.745  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.617   3.518  -0.138  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.797   3.034  -1.030  1.00  0.00           H  
HETATM   27  H11 UNL     1       2.482   2.311  -0.232  1.00  0.00           H  
HETATM   28  H12 UNL     1       4.522   1.019  -0.340  1.00  0.00           H  
HETATM   29  H13 UNL     1       4.396  -1.420  -0.263  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.200  -2.561  -0.076  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   16
CONECT    3    4    8
CONECT    4    5    5   20
CONECT    5    6   21
CONECT    6    7    7   22
CONECT    7    8   23
CONECT    8    9    9
CONECT    9   10   11
CONECT   10   24   25   26
CONECT   11   12   12   16
CONECT   12   13   27
CONECT   13   14   14   28
CONECT   14   15   29
CONECT   15   16   16   30
END

HMDB0247615
     RDKit          3D
9,10-Dimethylanthracene
 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.1295   -2.8583    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477   -1.4004    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819   -0.6592    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5180   -1.2473    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421   -0.4686    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857    0.9007    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3352    1.4975    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050    0.7323    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.3977   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    2.8314   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1472    0.6176   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    1.2322   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    0.5063   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942   -0.8606   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -1.4904   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -0.7521   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -3.4104    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -3.1634   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -3.1718    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -2.3301    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6058   -0.9624    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014    1.5032    0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730    2.5534    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    3.1012    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    3.5182   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    3.0344   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    2.3112   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220    1.0187   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -1.4196   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -2.5614   -0.0760 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 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  2  1  0
  8  3  1  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9,10-Dimethylanthracene, ion(2+)	HMDB
9,10-Dimethylanthracene, ion(1+)	HMDB
9,10-Dimethylanthracene, ion(1-)	HMDB

Chemical Formula

C₁₆H₁₄

Average Molecular Weight

206.288

Monoisotopic Molecular Weight

206.109550451

IUPAC Name

9,10-dimethylanthracene

Traditional Name

9,10-dimethylanthracene

CAS Registry Number

Not Available

SMILES

CC1=C2C=CC=CC2=C(C)C2=CC=CC=C12

InChI Identifier

InChI=1S/C16H14/c1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16/h3-10H,1-2H3

InChI Key

JTGMTYWYUZDRBK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
Aromatic hydrocarbon
Polycyclic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.4	ALOGPS
logP	4.98	ChemAxon
logS	-6.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	69.04 m³·mol⁻¹	ChemAxon
Polarizability	24.56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	177.84	30932474
DeepCCS	[M+Na]+	152.491	30932474
AllCCS	[M+H]+	142.2	32859911
AllCCS	[M+H-H2O]+	137.8	32859911
AllCCS	[M+NH4]+	146.3	32859911
AllCCS	[M+Na]+	147.5	32859911
AllCCS	[M-H]-	149.8	32859911
AllCCS	[M+Na-2H]-	149.1	32859911
AllCCS	[M+HCOO]-	148.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	18.1096 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.49 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2588.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	663.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	256.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	394.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	310.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	847.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	707.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	84.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1377.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	779.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1882.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	488.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	501.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	491.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	448.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9,10-Dimethylanthracene	CC1=C2C=CC=CC2=C(C)C2=CC=CC=C12	2817.5	Standard polar	33892256
9,10-Dimethylanthracene	CC1=C2C=CC=CC2=C(C)C2=CC=CC=C12	2079.1	Standard non polar	33892256
9,10-Dimethylanthracene	CC1=C2C=CC=CC2=C(C)C2=CC=CC=C12	2132.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 9,10-Dimethylanthracene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0790000000-682c06ecfb8402d0f027	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9,10-Dimethylanthracene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Dimethylanthracene 10V, Positive-QTOF	splash10-0a4i-0090000000-00514951b04853f8aac7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Dimethylanthracene 20V, Positive-QTOF	splash10-0a4i-0190000000-64dc1289febefd559ca2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Dimethylanthracene 40V, Positive-QTOF	splash10-0a5c-1930000000-b04e0d56c44235dd6587	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Dimethylanthracene 10V, Negative-QTOF	splash10-0a4i-0090000000-edf49545795d0770997f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Dimethylanthracene 20V, Negative-QTOF	splash10-0a4i-0090000000-edf49545795d0770997f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Dimethylanthracene 40V, Negative-QTOF	splash10-0a4i-0690000000-d92efb3c0f69e1d6a51f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Dimethylanthracene 10V, Positive-QTOF	splash10-0a4i-0090000000-88dfad6e1d1f7711f76b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Dimethylanthracene 20V, Positive-QTOF	splash10-0a4i-0390000000-88949805d932d3e2e274	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Dimethylanthracene 40V, Positive-QTOF	splash10-0zi0-0900000000-dc94b75b586fa1674f82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Dimethylanthracene 10V, Negative-QTOF	splash10-0a4i-0090000000-f24b7c95b0da6bcac058	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Dimethylanthracene 20V, Negative-QTOF	splash10-0a4i-0090000000-f24b7c95b0da6bcac058	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Dimethylanthracene 40V, Negative-QTOF	splash10-0a4i-0090000000-d2ef3addb7ddcdd0c60f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

12532

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13076

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 9,10-Dimethylanthracene (HMDB0247615)

MOL for HMDB0247615 (9,10-Dimethylanthracene)

3D MOL for HMDB0247615 (9,10-Dimethylanthracene)

3D SDF for HMDB0247615 (9,10-Dimethylanthracene)

3D-SDF for HMDB0247615 (9,10-Dimethylanthracene)

PDB for HMDB0247615 (9,10-Dimethylanthracene)

3D PDB for HMDB0247615 (9,10-Dimethylanthracene)

SMILES for HMDB0247615 (9,10-Dimethylanthracene)

INCHI for HMDB0247615 (9,10-Dimethylanthracene)

Structure for HMDB0247615 (9,10-Dimethylanthracene)

3D Structure for HMDB0247615 (9,10-Dimethylanthracene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra