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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:34:46 UTC

Update Date

2021-09-26 22:57:20 UTC

HMDB ID

HMDB0247575

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9-(Methylaminomethyl)anthracene

Description

9-(Methylaminomethyl)anthracene, also known as 9-menhme-anthracene, 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 small amount of articles have been published on 9-(Methylaminomethyl)anthracene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-(methylaminomethyl)anthracene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-(Methylaminomethyl)anthracene 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

HMDB0247575
     RDKit          3D
9-(Methylaminomethyl)anthracene
 32 34  0  0  0  0  0  0  0  0999 V2000
    3.3536   -2.1205    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -1.5708   -0.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629   -0.7166    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090   -0.0334    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   -0.8602    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -2.2343    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.0087    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746   -2.4803   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955   -1.1134   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -0.3002   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904    1.0567   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768    1.8748   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565    3.2320   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    4.1210   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818    3.5923    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    2.2051    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401    1.2898    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240   -1.4644   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -1.9800    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907   -3.1733   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352   -1.5345   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    0.1595    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -0.9586    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057   -2.6920    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676   -4.0896    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619   -3.0732   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0497   -0.6725   -0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006    1.5296   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141    3.6583   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    5.1793   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    4.2755    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    1.9025    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  4  1  0
 10  5  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END

  Mrv1652309112102352D          

 17 19  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   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
    2.1434    1.2375    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
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    0.7145   -0.4125    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
    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247575

> <DATABASE_NAME>
hmdb

> <SMILES>
CNCC1=C2C=CC=CC2=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N/c1-17-11-16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-10,17H,11H2,1H3

> <INCHI_KEY>
WRVHTDZJMNUGQN-UHFFFAOYSA-N

> <FORMULA>
C16H15N

> <MOLECULAR_WEIGHT>
221.303

> <EXACT_MASS>
221.120449487

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.03009559579821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(anthracen-9-yl)methyl](methyl)amine

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.5105481590000003

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.986261020906797

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
72.2064

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(anthracen-9-ylmethyl)(methyl)amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247575
     RDKit          3D
9-(Methylaminomethyl)anthracene
 32 34  0  0  0  0  0  0  0  0999 V2000
    3.3536   -2.1205    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -1.5708   -0.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629   -0.7166    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090   -0.0334    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   -0.8602    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -2.2343    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.0087    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746   -2.4803   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955   -1.1134   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -0.3002   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904    1.0567   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768    1.8748   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565    3.2320   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    4.1210   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818    3.5923    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    2.2051    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401    1.2898    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240   -1.4644   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -1.9800    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907   -3.1733   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352   -1.5345   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    0.1595    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -0.9586    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057   -2.6920    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676   -4.0896    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619   -3.0732   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0497   -0.6725   -0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006    1.5296   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141    3.6583   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    5.1793   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    4.2755    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    1.9025    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  4  1  0
 10  5  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12    4                                                  
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0247575
HETATM    1  C1  UNL     1       3.354  -2.121   0.041  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.111  -1.571  -0.307  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.563  -0.717   0.704  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.309  -0.033   0.245  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.772  -0.860   0.110  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.750  -2.234   0.368  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.841  -3.009   0.246  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.075  -2.480  -0.157  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.095  -1.113  -0.419  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.987  -0.300  -0.286  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.090   1.057  -0.533  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.977   1.875  -0.376  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.157   3.232  -0.498  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.114   4.121  -0.231  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.082   3.592   0.165  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.239   2.205   0.282  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.240   1.290   0.022  1.00  0.00           C  
HETATM   18  H1  UNL     1       4.124  -1.464  -0.502  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.583  -1.980   1.097  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.491  -3.173  -0.280  1.00  0.00           H  
HETATM   21  H4  UNL     1       1.735  -1.535  -1.207  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.375   0.159   0.604  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.592  -0.959   1.722  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.206  -2.692   0.717  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.868  -4.090   0.454  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.962  -3.073  -0.246  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.050  -0.672  -0.733  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.001   1.530  -0.855  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.114   3.658  -0.819  1.00  0.00           H  
HETATM   30  H13 UNL     1      -0.253   5.179  -0.321  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.911   4.276   0.400  1.00  0.00           H  
HETATM   32  H15 UNL     1       2.190   1.903   0.594  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21
CONECT    3    4   22   23
CONECT    4    5    5   17
CONECT    5    6   10
CONECT    6    7    7   24
CONECT    7    8   25
CONECT    8    9    9   26
CONECT    9   10   27
CONECT   10   11   11
CONECT   11   12   28
CONECT   12   13   13   17
CONECT   13   14   29
CONECT   14   15   15   30
CONECT   15   16   31
CONECT   16   17   17   32
END

HMDB0247575
     RDKit          3D
9-(Methylaminomethyl)anthracene
 32 34  0  0  0  0  0  0  0  0999 V2000
    3.3536   -2.1205    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -1.5708   -0.3065 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629   -0.7166    0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090   -0.0334    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   -0.8602    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -2.2343    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.0087    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746   -2.4803   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955   -1.1134   -0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -0.3002   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0904    1.0567   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768    1.8748   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565    3.2320   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    4.1210   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818    3.5923    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    2.2051    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401    1.2898    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240   -1.4644   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -1.9800    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907   -3.1733   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352   -1.5345   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    0.1595    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -0.9586    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2057   -2.6920    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676   -4.0896    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619   -3.0732   -0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0497   -0.6725   -0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006    1.5296   -0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141    3.6583   -0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    5.1793   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    4.2755    0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    1.9025    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  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
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  4  1  0
 10  5  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9-MeNHMe-anthracene	HMDB

Chemical Formula

C₁₆H₁₅N

Average Molecular Weight

221.303

Monoisotopic Molecular Weight

221.120449487

IUPAC Name

[(anthracen-9-yl)methyl](methyl)amine

Traditional Name

(anthracen-9-ylmethyl)(methyl)amine

CAS Registry Number

Not Available

SMILES

CNCC1=C2C=CC=CC2=CC2=CC=CC=C12

InChI Identifier

InChI=1S/C16H15N/c1-17-11-16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-10,17H,11H2,1H3

InChI Key

WRVHTDZJMNUGQN-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
Aralkylamine
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
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	3.77	ALOGPS
logP	3.51	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	9.99	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	72.21 m³·mol⁻¹	ChemAxon
Polarizability	26.03 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]-	179.724	30932474
DeepCCS	[M+Na]+	154.591	30932474
AllCCS	[M+H]+	149.4	32859911
AllCCS	[M+H-H2O]+	145.2	32859911
AllCCS	[M+NH4]+	153.2	32859911
AllCCS	[M+Na]+	154.4	32859911
AllCCS	[M-H]-	156.5	32859911
AllCCS	[M+Na-2H]-	156.0	32859911
AllCCS	[M+HCOO]-	155.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-(Methylaminomethyl)anthracene	CNCC1=C2C=CC=CC2=CC2=CC=CC=C12	2867.6	Standard polar	33892256
9-(Methylaminomethyl)anthracene	CNCC1=C2C=CC=CC2=CC2=CC=CC=C12	2187.7	Standard non polar	33892256
9-(Methylaminomethyl)anthracene	CNCC1=C2C=CC=CC2=CC2=CC=CC=C12	2182.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-(Methylaminomethyl)anthracene,1TMS,isomer #1	CN(CC1=C2C=CC=CC2=CC2=CC=CC=C12)[Si](C)(C)C	2208.4	Semi standard non polar	33892256
9-(Methylaminomethyl)anthracene,1TMS,isomer #1	CN(CC1=C2C=CC=CC2=CC2=CC=CC=C12)[Si](C)(C)C	2285.1	Standard non polar	33892256
9-(Methylaminomethyl)anthracene,1TMS,isomer #1	CN(CC1=C2C=CC=CC2=CC2=CC=CC=C12)[Si](C)(C)C	2723.5	Standard polar	33892256
9-(Methylaminomethyl)anthracene,1TBDMS,isomer #1	CN(CC1=C2C=CC=CC2=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2418.7	Semi standard non polar	33892256
9-(Methylaminomethyl)anthracene,1TBDMS,isomer #1	CN(CC1=C2C=CC=CC2=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2459.1	Standard non polar	33892256
9-(Methylaminomethyl)anthracene,1TBDMS,isomer #1	CN(CC1=C2C=CC=CC2=CC2=CC=CC=C12)[Si](C)(C)C(C)(C)C	2828.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(Methylaminomethyl)anthracene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-1920000000-c516099f51779ebb4b60	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-(Methylaminomethyl)anthracene 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-(Methylaminomethyl)anthracene 10V, Positive-QTOF	splash10-006x-0960000000-fe2f95d611516dc6770b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(Methylaminomethyl)anthracene 20V, Positive-QTOF	splash10-0006-0900000000-3844563bcdb260d961f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(Methylaminomethyl)anthracene 40V, Positive-QTOF	splash10-002f-0900000000-8cd3db7a090bfb90d271	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(Methylaminomethyl)anthracene 10V, Negative-QTOF	splash10-00di-0090000000-c0182fe8c427e92dc87b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(Methylaminomethyl)anthracene 20V, Negative-QTOF	splash10-00di-0290000000-080b0ccb9261fb84f642	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-(Methylaminomethyl)anthracene 40V, Negative-QTOF	splash10-004i-0900000000-b7e88465e91c660f8d08	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

163526

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

188128

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-(Methylaminomethyl)anthracene (HMDB0247575)

MOL for HMDB0247575 (9-(Methylaminomethyl)anthracene)

3D MOL for HMDB0247575 (9-(Methylaminomethyl)anthracene)

3D SDF for HMDB0247575 (9-(Methylaminomethyl)anthracene)

3D-SDF for HMDB0247575 (9-(Methylaminomethyl)anthracene)

PDB for HMDB0247575 (9-(Methylaminomethyl)anthracene)

3D PDB for HMDB0247575 (9-(Methylaminomethyl)anthracene)

SMILES for HMDB0247575 (9-(Methylaminomethyl)anthracene)

INCHI for HMDB0247575 (9-(Methylaminomethyl)anthracene)

Structure for HMDB0247575 (9-(Methylaminomethyl)anthracene)

3D Structure for HMDB0247575 (9-(Methylaminomethyl)anthracene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra