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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:07:26 UTC

Update Date

2021-09-26 22:56:35 UTC

HMDB ID

HMDB0247109

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6,7-Dihydroxy-2-dimethylaminotetralin

Description

6,7-Dihydroxy-2-dimethylaminotetralin belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Based on a literature review very few articles have been published on 6,7-Dihydroxy-2-dimethylaminotetralin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6,7-dihydroxy-2-dimethylaminotetralin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6,7-Dihydroxy-2-dimethylaminotetralin 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

HMDB0247109
     RDKit          3D
6,7-Dihydroxy-2-dimethylaminotetralin
 32 33  0  0  0  0  0  0  0  0999 V2000
    3.6218    0.7851   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    0.5422    0.3285 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -0.6199    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.5185   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073   -0.5815   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190   -1.4874   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023   -0.7008   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.0003   -0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958   -0.1976   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908   -0.4522   -0.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573    0.8547    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    1.6508    1.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880    1.1644    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577    0.3623    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    0.5951    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0782   -0.1288   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600    1.3466   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    1.4776   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -0.3518    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564   -0.8655    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743   -1.4890    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    1.4951   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620   -0.1860   -2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -1.2142   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345   -2.1007   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -2.1950    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -1.8321   -1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781   -1.1984   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    2.4362    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    1.9929    1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873    1.5900    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940   -0.2103    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15  4  1  0
 14  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
 10 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 15 32  1  0
M  END


  Mrv1652309112102072D          

 15 16  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   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   -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
    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
    2.8579    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 13  1  0  0  0  0
 10 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247109

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1CCC2=CC(O)=C(O)C=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO2/c1-13(2)10-4-3-8-6-11(14)12(15)7-9(8)5-10/h6-7,10,14-15H,3-5H2,1-2H3

> <INCHI_KEY>
JWLJBTDXCBIGBW-UHFFFAOYSA-N

> <FORMULA>
C12H17NO2

> <MOLECULAR_WEIGHT>
207.273

> <EXACT_MASS>
207.125928791

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.554839478484546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(dimethylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.4732610403813104

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.069434229549504

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.042732740667217

> <JCHEM_PKA_STRONGEST_BASIC>
9.235782321369053

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
60.898300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(dimethylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247109
     RDKit          3D
6,7-Dihydroxy-2-dimethylaminotetralin
 32 33  0  0  0  0  0  0  0  0999 V2000
    3.6218    0.7851   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    0.5422    0.3285 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -0.6199    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.5185   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073   -0.5815   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190   -1.4874   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023   -0.7008   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.0003   -0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958   -0.1976   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908   -0.4522   -0.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573    0.8547    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    1.6508    1.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880    1.1644    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577    0.3623    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    0.5951    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0782   -0.1288   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600    1.3466   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    1.4776   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -0.3518    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564   -0.8655    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743   -1.4890    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    1.4951   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620   -0.1860   -2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -1.2142   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345   -2.1007   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -2.1950    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -1.8321   -1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781   -1.1984   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    2.4362    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    1.9929    1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873    1.5900    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940   -0.2103    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15  4  1  0
 14  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
 10 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 15 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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.334  -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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   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       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   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  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12    4                                                       
CONECT   14   10                                                            
CONECT   15    9                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0247109
HETATM    1  C1  UNL     1       3.622   0.785  -0.705  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.643   0.542   0.329  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.970  -0.620   1.127  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.295   0.519  -0.171  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.007  -0.582  -1.144  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.119  -1.487  -0.684  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.302  -0.701  -0.261  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.564  -1.000  -0.684  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.596  -0.198  -0.225  1.00  0.00           C  
HETATM   10  O1  UNL     1      -4.891  -0.452  -0.620  1.00  0.00           O  
HETATM   11  C9  UNL     1      -3.357   0.855   0.620  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.422   1.651   1.071  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.088   1.164   1.052  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.058   0.362   0.594  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.347   0.595   0.994  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.078  -0.129  -1.098  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.460   1.347  -0.194  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.200   1.478  -1.434  1.00  0.00           H  
HETATM   19  H4  UNL     1       2.816  -0.352   2.189  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.056  -0.865   1.024  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.374  -1.489   0.852  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.178   1.495  -0.729  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.662  -0.186  -2.142  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.884  -1.214  -1.352  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.435  -2.101  -1.565  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.223  -2.195   0.091  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.736  -1.832  -1.352  1.00  0.00           H  
HETATM   28  H13 UNL     1      -5.178  -1.198  -1.240  1.00  0.00           H  
HETATM   29  H14 UNL     1      -4.264   2.436   1.697  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.888   1.993   1.720  1.00  0.00           H  
HETATM   31  H16 UNL     1       0.487   1.590   1.476  1.00  0.00           H  
HETATM   32  H17 UNL     1       0.594  -0.210   1.734  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4
CONECT    3   19   20   21
CONECT    4    5   15   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8    8   14
CONECT    8    9   27
CONECT    9   10   11   11
CONECT   10   28
CONECT   11   12   13
CONECT   12   29
CONECT   13   14   14   30
CONECT   14   15
CONECT   15   31   32
END

HMDB0247109
     RDKit          3D
6,7-Dihydroxy-2-dimethylaminotetralin
 32 33  0  0  0  0  0  0  0  0999 V2000
    3.6218    0.7851   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    0.5422    0.3285 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -0.6199    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.5185   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073   -0.5815   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190   -1.4874   -0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023   -0.7008   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.0003   -0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958   -0.1976   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908   -0.4522   -0.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573    0.8547    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    1.6508    1.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880    1.1644    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577    0.3623    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    0.5951    0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0782   -0.1288   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600    1.3466   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    1.4776   -1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161   -0.3518    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564   -0.8655    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743   -1.4890    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    1.4951   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620   -0.1860   -2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8841   -1.2142   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345   -2.1007   -1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -2.1950    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365   -1.8321   -1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781   -1.1984   -1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2637    2.4362    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879    1.9929    1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873    1.5900    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940   -0.2103    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15  4  1  0
 14  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  8 27  1  0
 10 28  1  0
 12 29  1  0
 13 30  1  0
 15 31  1  0
 15 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₇NO₂

Average Molecular Weight

207.273

Monoisotopic Molecular Weight

207.125928791

IUPAC Name

6-(dimethylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol

Traditional Name

6-(dimethylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol

CAS Registry Number

Not Available

SMILES

CN(C)C1CCC2=CC(O)=C(O)C=C2C1

InChI Identifier

InChI=1S/C12H17NO2/c1-13(2)10-4-3-8-6-11(14)12(15)7-9(8)5-10/h6-7,10,14-15H,3-5H2,1-2H3

InChI Key

JWLJBTDXCBIGBW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Tertiary aliphatic amine
Tertiary amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
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)

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	1.58	ALOGPS
logP	1.47	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	10.04	ChemAxon
pKa (Strongest Basic)	9.24	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	43.7 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	60.9 m³·mol⁻¹	ChemAxon
Polarizability	23.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	147.3	30932474
DeepCCS	[M-H]-	144.942	30932474
DeepCCS	[M-2H]-	179.411	30932474
DeepCCS	[M+Na]+	154.286	30932474
AllCCS	[M+H]+	148.7	32859911
AllCCS	[M+H-H2O]+	144.7	32859911
AllCCS	[M+NH4]+	152.4	32859911
AllCCS	[M+Na]+	153.5	32859911
AllCCS	[M-H]-	151.3	32859911
AllCCS	[M+Na-2H]-	151.7	32859911
AllCCS	[M+HCOO]-	152.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6,7-Dihydroxy-2-dimethylaminotetralin	CN(C)C1CCC2=CC(O)=C(O)C=C2C1	2939.9	Standard polar	33892256
6,7-Dihydroxy-2-dimethylaminotetralin	CN(C)C1CCC2=CC(O)=C(O)C=C2C1	1902.0	Standard non polar	33892256
6,7-Dihydroxy-2-dimethylaminotetralin	CN(C)C1CCC2=CC(O)=C(O)C=C2C1	2027.7	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 - 6,7-Dihydroxy-2-dimethylaminotetralin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03du-2900000000-9364115968cb2613f134	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydroxy-2-dimethylaminotetralin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydroxy-2-dimethylaminotetralin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydroxy-2-dimethylaminotetralin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydroxy-2-dimethylaminotetralin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydroxy-2-dimethylaminotetralin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydroxy-2-dimethylaminotetralin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydroxy-2-dimethylaminotetralin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - 6,7-Dihydroxy-2-dimethylaminotetralin 10V, Positive-QTOF	splash10-0a4i-0090000000-586eefe65c204f047eb8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dihydroxy-2-dimethylaminotetralin 20V, Positive-QTOF	splash10-0a4i-0890000000-22c30e9815a6ccee83d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dihydroxy-2-dimethylaminotetralin 40V, Positive-QTOF	splash10-0ac0-5900000000-aa6a84216e04b835d8ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dihydroxy-2-dimethylaminotetralin 10V, Negative-QTOF	splash10-0a4i-0090000000-bc1578d935014f0ac50f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dihydroxy-2-dimethylaminotetralin 20V, Negative-QTOF	splash10-0a4i-0190000000-91a127ac9eb5cc75bacd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dihydroxy-2-dimethylaminotetralin 40V, Negative-QTOF	splash10-0007-1900000000-62c78d4256feded5ffc3	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

108932

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122132

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 6,7-Dihydroxy-2-dimethylaminotetralin (HMDB0247109)

MOL for HMDB0247109 (6,7-Dihydroxy-2-dimethylaminotetralin)

3D MOL for HMDB0247109 (6,7-Dihydroxy-2-dimethylaminotetralin)

3D SDF for HMDB0247109 (6,7-Dihydroxy-2-dimethylaminotetralin)

3D-SDF for HMDB0247109 (6,7-Dihydroxy-2-dimethylaminotetralin)

PDB for HMDB0247109 (6,7-Dihydroxy-2-dimethylaminotetralin)

3D PDB for HMDB0247109 (6,7-Dihydroxy-2-dimethylaminotetralin)

SMILES for HMDB0247109 (6,7-Dihydroxy-2-dimethylaminotetralin)

INCHI for HMDB0247109 (6,7-Dihydroxy-2-dimethylaminotetralin)

Structure for HMDB0247109 (6,7-Dihydroxy-2-dimethylaminotetralin)

3D Structure for HMDB0247109 (6,7-Dihydroxy-2-dimethylaminotetralin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra