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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:27:38 UTC

Update Date

2022-11-23 21:42:15 UTC

HMDB ID

HMDB0247455

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-Hydroxy-2-(DI-n-pylamino)tetralin

Description

8-OH-Dpat 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 a significant number of articles have been published on 8-OH-Dpat. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-hydroxy-2-(di-n-pylamino)tetralin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Hydroxy-2-(DI-n-pylamino)tetralin 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

HMDB0247455
     RDKit          3D
8-OH-Dpat
 43 44  0  0  0  0  0  0  0  0999 V2000
   -2.7133    3.5178    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    2.1583   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    1.4720    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    0.1498   -0.3631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -0.7473    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -2.0180   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363   -2.8082    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -0.1774    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003   -1.6541    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962   -1.8583    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778   -0.8658    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873   -1.0985    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -0.2006    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073    0.9293   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    1.1658   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779    2.3185   -1.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071    0.2565   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077    0.4945   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223    3.9440    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487    4.1974    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055    3.3057    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    2.4112   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253    1.6879    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    2.1030    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    1.3347    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -0.9545    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509   -0.2573    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003   -2.7457   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -1.8037   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -3.7627   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077   -3.0014    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596   -2.2308    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    0.2212    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843   -2.0499   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -2.0921    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684   -2.8507    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -2.0091    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -1.9730    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988   -0.3869    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5742    1.6481   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752    2.5337   -1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408    0.1221   -1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    1.5745   -0.8079 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  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18  8  1  0
 17 11  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
M  END


  Mrv1533004241523532D          

 18 19  0  0  0  0            999 V2000
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    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
  3  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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 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
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247455

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN(CCC)C1CCC2=C(C1)C(O)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3

> <INCHI_KEY>
ASXGJMSKWNBENU-UHFFFAOYSA-N

> <FORMULA>
C16H25NO

> <MOLECULAR_WEIGHT>
247.382

> <EXACT_MASS>
247.193614429

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
30.372016221145124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.539658156554334

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.818068971205951

> <JCHEM_PKA_STRONGEST_BASIC>
10.716043216278539

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
77.46260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-OH-dpat

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0247455
     RDKit          3D
8-OH-Dpat
 43 44  0  0  0  0  0  0  0  0999 V2000
   -2.7133    3.5178    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    2.1583   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    1.4720    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    0.1498   -0.3631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -0.7473    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -2.0180   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363   -2.8082    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -0.1774    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003   -1.6541    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962   -1.8583    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778   -0.8658    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873   -1.0985    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -0.2006    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073    0.9293   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    1.1658   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779    2.3185   -1.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071    0.2565   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077    0.4945   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223    3.9440    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487    4.1974    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055    3.3057    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    2.4112   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253    1.6879    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    2.1030    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    1.3347    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -0.9545    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509   -0.2573    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003   -2.7457   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -1.8037   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -3.7627   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077   -3.0014    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596   -2.2308    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    0.2212    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843   -2.0499   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -2.0921    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684   -2.8507    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -2.0091    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -1.9730    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988   -0.3869    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5742    1.6481   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752    2.5337   -1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408    0.1221   -1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    1.5745   -0.8079 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  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18  8  1  0
 17 11  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.667  -7.700   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   11                                                       
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0247455
HETATM    1  C1  UNL     1      -2.713   3.518   0.448  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.667   2.158  -0.280  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.440   1.472   0.251  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.225   0.150  -0.363  1.00  0.00           N  
HETATM    5  C4  UNL     1      -2.257  -0.747   0.085  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.476  -2.018  -0.641  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.636  -2.808   0.047  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.110  -0.177   0.069  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.400  -1.654   0.161  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.796  -1.858   0.687  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.778  -0.866   0.329  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.087  -1.099   0.767  1.00  0.00           C  
HETATM   13  C12 UNL     1       5.081  -0.201   0.472  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.807   0.929  -0.254  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.494   1.166  -0.695  1.00  0.00           C  
HETATM   16  O1  UNL     1       3.278   2.318  -1.422  1.00  0.00           O  
HETATM   17  C15 UNL     1       2.507   0.256  -0.391  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.108   0.494  -0.849  1.00  0.00           C  
HETATM   19  H1  UNL     1      -3.722   3.944   0.458  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.949   4.197   0.016  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.405   3.306   1.490  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.586   2.411  -1.352  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.625   1.688   0.003  1.00  0.00           H  
HETATM   24  H6  UNL     1      -0.594   2.103   0.020  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.535   1.335   1.328  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.990  -0.955   1.174  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.251  -0.257   0.171  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.700  -2.746  -0.728  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.857  -1.804  -1.682  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.674  -3.763  -0.508  1.00  0.00           H  
HETATM   31  H13 UNL     1      -3.308  -3.001   1.096  1.00  0.00           H  
HETATM   32  H14 UNL     1      -4.560  -2.231   0.037  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.243   0.221   1.102  1.00  0.00           H  
HETATM   34  H16 UNL     1       0.384  -2.050  -0.852  1.00  0.00           H  
HETATM   35  H17 UNL     1      -0.269  -2.092   0.910  1.00  0.00           H  
HETATM   36  H18 UNL     1       2.168  -2.851   0.288  1.00  0.00           H  
HETATM   37  H19 UNL     1       1.815  -2.009   1.805  1.00  0.00           H  
HETATM   38  H20 UNL     1       4.342  -1.973   1.335  1.00  0.00           H  
HETATM   39  H21 UNL     1       6.099  -0.387   0.812  1.00  0.00           H  
HETATM   40  H22 UNL     1       5.574   1.648  -0.498  1.00  0.00           H  
HETATM   41  H23 UNL     1       2.375   2.534  -1.767  1.00  0.00           H  
HETATM   42  H24 UNL     1       1.041   0.122  -1.881  1.00  0.00           H  
HETATM   43  H25 UNL     1       0.952   1.574  -0.808  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5    8
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7   30   31   32
CONECT    8    9   18   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   12   17
CONECT   12   13   38
CONECT   13   14   14   39
CONECT   14   15   40
CONECT   15   16   17   17
CONECT   16   41
CONECT   17   18
CONECT   18   42   43
END

HMDB0247455
     RDKit          3D
8-OH-Dpat
 43 44  0  0  0  0  0  0  0  0999 V2000
   -2.7133    3.5178    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    2.1583   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    1.4720    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    0.1498   -0.3631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -0.7473    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -2.0180   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363   -2.8082    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -0.1774    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003   -1.6541    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962   -1.8583    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778   -0.8658    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873   -1.0985    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -0.2006    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073    0.9293   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936    1.1658   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779    2.3185   -1.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071    0.2565   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077    0.4945   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223    3.9440    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9487    4.1974    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055    3.3057    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    2.4112   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253    1.6879    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    2.1030    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    1.3347    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899   -0.9545    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509   -0.2573    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7003   -2.7457   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -1.8037   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6744   -3.7627   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077   -3.0014    1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596   -2.2308    0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    0.2212    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843   -2.0499   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -2.0921    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684   -2.8507    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155   -2.0091    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -1.9730    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988   -0.3869    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5742    1.6481   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752    2.5337   -1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408    0.1221   -1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    1.5745   -0.8079 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  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18  8  1  0
 17 11  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-Hydroxy-2-(di-N-propylamino)tetralin	ChEBI

Chemical Formula

C₁₆H₂₅NO

Average Molecular Weight

247.382

Monoisotopic Molecular Weight

247.193614429

IUPAC Name

7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-ol

Traditional Name

8-OH-dpat

CAS Registry Number

Not Available

SMILES

CCCN(CCC)C1CCC2=C(C1)C(O)=CC=C2

InChI Identifier

InChI=1S/C16H25NO/c1-3-10-17(11-4-2)14-9-8-13-6-5-7-16(18)15(13)12-14/h5-7,14,18H,3-4,8-12H2,1-2H3

InChI Key

ASXGJMSKWNBENU-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-4-unsubstituted benzenoid
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

tertiary amino compound (CHEBI:73364 )
phenols (CHEBI:73364 )
tetralins (CHEBI:73364 )

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	4.09	ALOGPS
logP	3.54	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.82	ChemAxon
pKa (Strongest Basic)	10.72	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	77.46 m³·mol⁻¹	ChemAxon
Polarizability	30.37 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]+	160.895	30932474
DeepCCS	[M-H]-	158.537	30932474
DeepCCS	[M-2H]-	192.345	30932474
DeepCCS	[M+Na]+	168.636	30932474
AllCCS	[M+H]+	162.8	32859911
AllCCS	[M+H-H2O]+	159.4	32859911
AllCCS	[M+NH4]+	166.0	32859911
AllCCS	[M+Na]+	166.9	32859911
AllCCS	[M-H]-	162.8	32859911
AllCCS	[M+Na-2H]-	163.2	32859911
AllCCS	[M+HCOO]-	163.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-OH-Dpat	CCCN(CCC)C1CCC2=C(C1)C(O)=CC=C2	3074.7	Standard polar	33892256
8-OH-Dpat	CCCN(CCC)C1CCC2=C(C1)C(O)=CC=C2	2085.3	Standard non polar	33892256
8-OH-Dpat	CCCN(CCC)C1CCC2=C(C1)C(O)=CC=C2	2024.2	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 - 8-Hydroxy-2-(DI-n-pylamino)tetralin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00tg-7950000000-bb9ecf2cab4f9eb992d1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxy-2-(DI-n-pylamino)tetralin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxy-2-(DI-n-pylamino)tetralin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxy-2-(DI-n-pylamino)tetralin GC-MS (TBDMS_1_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 - 8-Hydroxy-2-(DI-n-pylamino)tetralin 10V, Positive-QTOF	splash10-0002-0190000000-4433661e4a485d262d49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-2-(DI-n-pylamino)tetralin 20V, Positive-QTOF	splash10-0002-1790000000-c3afbb3cc869bc4243ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-2-(DI-n-pylamino)tetralin 40V, Positive-QTOF	splash10-0ab9-9500000000-50f3d9d0a849f4f7c27e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-2-(DI-n-pylamino)tetralin 10V, Negative-QTOF	splash10-0002-0090000000-e81128a64c41f5580ad3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-2-(DI-n-pylamino)tetralin 20V, Negative-QTOF	splash10-0002-0960000000-ae9d584da1aa3df3223c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxy-2-(DI-n-pylamino)tetralin 40V, Negative-QTOF	splash10-002b-0900000000-74361bb8d9f42832a7b2	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

1183

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

8-OH-DPAT

METLIN ID

Not Available

PubChem Compound

1220

PDB ID

Not Available

ChEBI ID

73364

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 8-Hydroxy-2-(DI-n-pylamino)tetralin (HMDB0247455)

MOL for HMDB0247455 (8-Hydroxy-2-(DI-n-pylamino)tetralin)

3D MOL for HMDB0247455 (8-Hydroxy-2-(DI-n-pylamino)tetralin)

3D SDF for HMDB0247455 (8-Hydroxy-2-(DI-n-pylamino)tetralin)

3D-SDF for HMDB0247455 (8-Hydroxy-2-(DI-n-pylamino)tetralin)

PDB for HMDB0247455 (8-Hydroxy-2-(DI-n-pylamino)tetralin)

3D PDB for HMDB0247455 (8-Hydroxy-2-(DI-n-pylamino)tetralin)

SMILES for HMDB0247455 (8-Hydroxy-2-(DI-n-pylamino)tetralin)

INCHI for HMDB0247455 (8-Hydroxy-2-(DI-n-pylamino)tetralin)

Structure for HMDB0247455 (8-Hydroxy-2-(DI-n-pylamino)tetralin)

3D Structure for HMDB0247455 (8-Hydroxy-2-(DI-n-pylamino)tetralin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra