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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:07:28 UTC

Update Date

2021-09-26 22:57:57 UTC

HMDB ID

HMDB0247971

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Acryloyl-2-dimethylaminonaphthalene

Description

6-Acryloyl-2-dimethylaminonaphthalene belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review a small amount of articles have been published on 6-Acryloyl-2-dimethylaminonaphthalene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-acryloyl-2-dimethylaminonaphthalene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Acryloyl-2-dimethylaminonaphthalene 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

HMDB0247971
     RDKit          3D
6-Acryloyl-2-dimethylaminonaphthalene
 32 33  0  0  0  0  0  0  0  0999 V2000
    5.2920    0.7876   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1429   -0.4978   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239   -1.3625   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -2.6400    0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059   -1.1452   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342   -2.2493    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670   -2.1269    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   -0.8807   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -0.7156   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688    0.5294   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855    0.7189   -0.1607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217   -0.4646   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882    2.0278   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240    1.6132   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500    1.5147   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796    0.2323   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685    0.0622   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593    1.1503   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598    1.5675   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1596   -1.0242   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -3.2569    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926   -2.9942    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -1.5924    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848   -0.2298   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3431   -0.9465    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059   -1.2328   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039    2.7020    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209    2.0564    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919    2.4710   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    2.6366   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    2.3447   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492    0.9447   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  5  1  0
 16  8  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 17 32  1  0
M  END

  Mrv1652309112103072D          

 17 18  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 N   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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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   -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
   -0.7145   -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
    2.1434   -0.4125    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
    1.4289   -1.6500    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
    2.8579    0.8250    0.0000 O   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
    4.2868   -0.0000    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
  2  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
  4  9  1  0  0  0  0
  7 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
  6 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247971

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=CC2=C(C=C1)C=C(C=C2)C(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H15NO/c1-4-15(17)13-6-5-12-10-14(16(2)3)8-7-11(12)9-13/h4-10H,1H2,2-3H3

> <INCHI_KEY>
HMWAJFNEGAJETK-UHFFFAOYSA-N

> <FORMULA>
C15H15NO

> <MOLECULAR_WEIGHT>
225.291

> <EXACT_MASS>
225.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.185447704532073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[6-(dimethylamino)naphthalen-2-yl]prop-2-en-1-one

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.3847069570000006

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.957888304278335

> <JCHEM_PKA_STRONGEST_BASIC>
4.955189405839177

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
71.9873

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[6-(dimethylamino)naphthalen-2-yl]prop-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247971
     RDKit          3D
6-Acryloyl-2-dimethylaminonaphthalene
 32 33  0  0  0  0  0  0  0  0999 V2000
    5.2920    0.7876   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1429   -0.4978   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239   -1.3625   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -2.6400    0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059   -1.1452   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342   -2.2493    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670   -2.1269    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   -0.8807   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -0.7156   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688    0.5294   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855    0.7189   -0.1607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217   -0.4646   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882    2.0278   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240    1.6132   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500    1.5147   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796    0.2323   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685    0.0622   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593    1.1503   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598    1.5675   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1596   -1.0242   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -3.2569    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926   -2.9942    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -1.5924    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848   -0.2298   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3431   -0.9465    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059   -1.2328   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039    2.7020    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209    2.0564    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919    2.4710   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    2.6366   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    2.3447   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492    0.9447   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  5  1  0
 16  8  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 17 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      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.667  -4.620   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    6                                                       
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0247971
HETATM    1  C1  UNL     1       5.292   0.788  -0.216  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.143  -0.498  -0.104  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.024  -1.362  -0.023  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.346  -2.640   0.086  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.606  -1.145  -0.033  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.734  -2.249   0.067  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.367  -2.127   0.064  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.214  -0.881  -0.040  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.594  -0.716  -0.047  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.169   0.529  -0.152  1.00  0.00           C  
HETATM   11  N1  UNL     1      -3.586   0.719  -0.161  1.00  0.00           N  
HETATM   12  C10 UNL     1      -4.422  -0.465  -0.056  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.188   2.028  -0.268  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.324   1.613  -0.251  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.050   1.515  -0.250  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.580   0.232  -0.142  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.968   0.062  -0.135  1.00  0.00           C  
HETATM   18  H1  UNL     1       6.359   1.150  -0.254  1.00  0.00           H  
HETATM   19  H2  UNL     1       4.560   1.568  -0.280  1.00  0.00           H  
HETATM   20  H3  UNL     1       6.160  -1.024  -0.064  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.114  -3.257   0.153  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.293  -2.994   0.144  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.213  -1.592   0.033  1.00  0.00           H  
HETATM   24  H7  UNL     1      -5.485  -0.230  -0.281  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.343  -0.946   0.942  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.106  -1.233  -0.792  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.604   2.702   0.425  1.00  0.00           H  
HETATM   28  H11 UNL     1      -5.221   2.056   0.104  1.00  0.00           H  
HETATM   29  H12 UNL     1      -4.092   2.471  -1.274  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.716   2.637  -0.338  1.00  0.00           H  
HETATM   31  H14 UNL     1       0.715   2.345  -0.326  1.00  0.00           H  
HETATM   32  H15 UNL     1       2.549   0.945  -0.215  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3   20
CONECT    3    4    4    5
CONECT    5    6    6   17
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   16
CONECT    9   10   10   23
CONECT   10   11   14
CONECT   11   12   13
CONECT   12   24   25   26
CONECT   13   27   28   29
CONECT   14   15   15   30
CONECT   15   16   31
CONECT   16   17   17
CONECT   17   32
END

HMDB0247971
     RDKit          3D
6-Acryloyl-2-dimethylaminonaphthalene
 32 33  0  0  0  0  0  0  0  0999 V2000
    5.2920    0.7876   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1429   -0.4978   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239   -1.3625   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -2.6400    0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059   -1.1452   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7342   -2.2493    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670   -2.1269    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2139   -0.8807   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -0.7156   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688    0.5294   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855    0.7189   -0.1607 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217   -0.4646   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882    2.0278   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240    1.6132   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500    1.5147   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796    0.2323   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685    0.0622   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593    1.1503   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598    1.5675   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1596   -1.0242   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140   -3.2569    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2926   -2.9942    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -1.5924    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4848   -0.2298   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3431   -0.9465    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059   -1.2328   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039    2.7020    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209    2.0564    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919    2.4710   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    2.6366   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    2.3447   -0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492    0.9447   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  5  1  0
 16  8  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 17 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₁₅NO

Average Molecular Weight

225.291

Monoisotopic Molecular Weight

225.115364107

IUPAC Name

1-[6-(dimethylamino)naphthalen-2-yl]prop-2-en-1-one

Traditional Name

1-[6-(dimethylamino)naphthalen-2-yl]prop-2-en-1-one

CAS Registry Number

Not Available

SMILES

CN(C)C1=CC2=C(C=C1)C=C(C=C2)C(=O)C=C

InChI Identifier

InChI=1S/C15H15NO/c1-4-15(17)13-6-5-12-10-14(16(2)3)8-7-11(12)9-13/h4-10H,1H2,2-3H3

InChI Key

HMWAJFNEGAJETK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Tertiary aliphatic/aromatic amine
Aryl ketone
Dialkylarylamine
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketone
Tertiary amine
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
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	3.4	ALOGPS
logP	3.38	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	16.96	ChemAxon
pKa (Strongest Basic)	4.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	71.99 m³·mol⁻¹	ChemAxon
Polarizability	26.19 Å³	ChemAxon
Number of Rings	2	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+H]+	159.149	30932474
DeepCCS	[M-H]-	156.791	30932474
DeepCCS	[M-2H]-	189.739	30932474
DeepCCS	[M+Na]+	165.243	30932474
AllCCS	[M+H]+	150.9	32859911
AllCCS	[M+H-H2O]+	146.8	32859911
AllCCS	[M+NH4]+	154.6	32859911
AllCCS	[M+Na]+	155.7	32859911
AllCCS	[M-H]-	156.2	32859911
AllCCS	[M+Na-2H]-	156.0	32859911
AllCCS	[M+HCOO]-	155.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Acryloyl-2-dimethylaminonaphthalene	CN(C)C1=CC2=C(C=C1)C=C(C=C2)C(=O)C=C	2854.9	Standard polar	33892256
6-Acryloyl-2-dimethylaminonaphthalene	CN(C)C1=CC2=C(C=C1)C=C(C=C2)C(=O)C=C	2071.6	Standard non polar	33892256
6-Acryloyl-2-dimethylaminonaphthalene	CN(C)C1=CC2=C(C=C1)C=C(C=C2)C(=O)C=C	2349.9	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 - 6-Acryloyl-2-dimethylaminonaphthalene GC-MS (Non-derivatized) - 70eV, Positive	splash10-054k-4950000000-4bf421438a96afbb4d88	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Acryloyl-2-dimethylaminonaphthalene 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 - 6-Acryloyl-2-dimethylaminonaphthalene 10V, Positive-QTOF	splash10-004i-0190000000-b5d052a0e928ade64668	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Acryloyl-2-dimethylaminonaphthalene 20V, Positive-QTOF	splash10-056r-4190000000-46389b1da36ca5763759	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Acryloyl-2-dimethylaminonaphthalene 40V, Positive-QTOF	splash10-0ab9-2900000000-e870b8b296b204b4b625	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Acryloyl-2-dimethylaminonaphthalene 10V, Negative-QTOF	splash10-00di-0290000000-7251cc464f06681a18a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Acryloyl-2-dimethylaminonaphthalene 20V, Negative-QTOF	splash10-00di-0920000000-d9b3c5a81b029bb0223e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Acryloyl-2-dimethylaminonaphthalene 40V, Negative-QTOF	splash10-0f89-0900000000-ad54244a5c7adbe9637f	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

94671

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

104901

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 6-Acryloyl-2-dimethylaminonaphthalene (HMDB0247971)

MOL for HMDB0247971 (6-Acryloyl-2-dimethylaminonaphthalene)

3D MOL for HMDB0247971 (6-Acryloyl-2-dimethylaminonaphthalene)

3D SDF for HMDB0247971 (6-Acryloyl-2-dimethylaminonaphthalene)

3D-SDF for HMDB0247971 (6-Acryloyl-2-dimethylaminonaphthalene)

PDB for HMDB0247971 (6-Acryloyl-2-dimethylaminonaphthalene)

3D PDB for HMDB0247971 (6-Acryloyl-2-dimethylaminonaphthalene)

SMILES for HMDB0247971 (6-Acryloyl-2-dimethylaminonaphthalene)

INCHI for HMDB0247971 (6-Acryloyl-2-dimethylaminonaphthalene)

Structure for HMDB0247971 (6-Acryloyl-2-dimethylaminonaphthalene)

3D Structure for HMDB0247971 (6-Acryloyl-2-dimethylaminonaphthalene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra