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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:04:07 UTC

Update Date

2021-09-26 22:53:04 UTC

HMDB ID

HMDB0244949

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol

Description

6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol, also known as 2-(N,N-dipropyl)amino-5,6-dihydroxytetralin or 5,6-dihydroxy-2-N,N-dipropylaminotetralin, 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-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-(dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol 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

HMDB0244949
     RDKit          3D
6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol
 44 45  0  0  0  0  0  0  0  0999 V2000
   -3.7483   -2.5855    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -1.9780   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -0.4967   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513    0.2824   -0.4445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189    1.6441   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808    2.5460    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    2.2586    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138   -0.3239   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969    0.5283   -1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -0.3585   -1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -0.2995   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -0.5964    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -0.5429    2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996   -0.2075    2.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827    0.0838    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    0.4242    1.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251    0.0317    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    0.3281   -0.9100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602   -0.9721    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942   -2.6524   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262   -1.9878    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6010   -3.6319    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -2.3478    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -2.4915   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -0.2256   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -0.1943    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134    1.7987   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    2.1344   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    3.5981   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512    2.6146    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117    1.7720    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012    3.2678    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    1.7958    0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -1.1294   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404    0.7042   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841    1.4481   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155    0.0091   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -1.4143   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -0.7742    2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555   -0.1692    3.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4146    0.6287    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    0.3294   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958   -2.0849    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335   -0.7639    1.3870 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
 12 19  1  0
 19  8  1  0
 17 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
M  END


  Mrv1652309112100042D          

 19 20  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
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    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
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244949

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN(CCC)C1CCC2=C(C1)C=CC(O)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO2/c1-3-9-17(10-4-2)13-6-7-14-12(11-13)5-8-15(18)16(14)19/h5,8,13,18-19H,3-4,6-7,9-11H2,1-2H3

> <INCHI_KEY>
JQHSYAQISCFWOK-UHFFFAOYSA-N

> <FORMULA>
C16H25NO2

> <MOLECULAR_WEIGHT>
263.381

> <EXACT_MASS>
263.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.441524108106293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
2.7319102795285906

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.069863600819112

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.9055660582512

> <JCHEM_PKA_STRONGEST_BASIC>
9.482235885821222

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
79.4435

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244949
     RDKit          3D
6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol
 44 45  0  0  0  0  0  0  0  0999 V2000
   -3.7483   -2.5855    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -1.9780   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -0.4967   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513    0.2824   -0.4445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189    1.6441   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808    2.5460    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    2.2586    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138   -0.3239   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969    0.5283   -1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -0.3585   -1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -0.2995   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -0.5964    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -0.5429    2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996   -0.2075    2.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827    0.0838    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    0.4242    1.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251    0.0317    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    0.3281   -0.9100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602   -0.9721    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942   -2.6524   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262   -1.9878    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6010   -3.6319    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -2.3478    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -2.4915   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -0.2256   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -0.1943    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134    1.7987   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    2.1344   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    3.5981   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512    2.6146    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117    1.7720    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012    3.2678    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    1.7958    0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -1.1294   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404    0.7042   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841    1.4481   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155    0.0091   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -1.4143   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -0.7742    2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555   -0.1692    3.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4146    0.6287    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    0.3294   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958   -2.0849    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335   -0.7639    1.3870 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
 12 19  1  0
 19  8  1  0
 17 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  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      -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      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334 -16.170   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                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   11   18                                                  
CONECT   18   17                                                            
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0244949
HETATM    1  C1  UNL     1      -3.748  -2.586   0.129  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.357  -1.978  -0.140  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.470  -0.497  -0.208  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.351   0.282  -0.445  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.519   1.644  -0.689  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.981   2.546   0.421  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.319   2.259   0.997  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.114  -0.324  -0.762  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.897   0.528  -1.461  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.173  -0.359  -1.555  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.742  -0.299  -0.185  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.844  -0.596   0.819  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.296  -0.543   2.123  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.600  -0.207   2.436  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.483   0.084   1.431  1.00  0.00           C  
HETATM   16  O1  UNL     1       5.815   0.424   1.692  1.00  0.00           O  
HETATM   17  C15 UNL     1       4.025   0.032   0.102  1.00  0.00           C  
HETATM   18  O2  UNL     1       4.915   0.328  -0.910  1.00  0.00           O  
HETATM   19  C16 UNL     1       0.460  -0.972   0.472  1.00  0.00           C  
HETATM   20  H1  UNL     1      -4.294  -2.652  -0.831  1.00  0.00           H  
HETATM   21  H2  UNL     1      -4.326  -1.988   0.830  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.601  -3.632   0.458  1.00  0.00           H  
HETATM   23  H4  UNL     1      -1.764  -2.348   0.726  1.00  0.00           H  
HETATM   24  H5  UNL     1      -2.009  -2.491  -1.043  1.00  0.00           H  
HETATM   25  H6  UNL     1      -3.317  -0.226  -0.870  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.863  -0.194   0.832  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.313   1.799  -1.510  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.635   2.134  -1.130  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.011   3.598  -0.020  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.251   2.615   1.261  1.00  0.00           H  
HETATM   31  H12 UNL     1      -3.312   1.772   2.002  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.801   3.268   1.232  1.00  0.00           H  
HETATM   33  H14 UNL     1      -4.045   1.796   0.295  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.349  -1.129  -1.532  1.00  0.00           H  
HETATM   35  H16 UNL     1       0.640   0.704  -2.519  1.00  0.00           H  
HETATM   36  H17 UNL     1       1.184   1.448  -0.918  1.00  0.00           H  
HETATM   37  H18 UNL     1       2.815   0.009  -2.344  1.00  0.00           H  
HETATM   38  H19 UNL     1       1.823  -1.414  -1.708  1.00  0.00           H  
HETATM   39  H20 UNL     1       1.615  -0.774   2.939  1.00  0.00           H  
HETATM   40  H21 UNL     1       3.955  -0.169   3.467  1.00  0.00           H  
HETATM   41  H22 UNL     1       6.415   0.629   0.909  1.00  0.00           H  
HETATM   42  H23 UNL     1       4.691   0.329  -1.865  1.00  0.00           H  
HETATM   43  H24 UNL     1       0.496  -2.085   0.316  1.00  0.00           H  
HETATM   44  H25 UNL     1      -0.133  -0.764   1.387  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5    8
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7   31   32   33
CONECT    8    9   19   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   12   17
CONECT   12   13   19
CONECT   13   14   14   39
CONECT   14   15   40
CONECT   15   16   17   17
CONECT   16   41
CONECT   17   18
CONECT   18   42
CONECT   19   43   44
END

HMDB0244949
     RDKit          3D
6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol
 44 45  0  0  0  0  0  0  0  0999 V2000
   -3.7483   -2.5855    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -1.9780   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -0.4967   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513    0.2824   -0.4445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189    1.6441   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808    2.5460    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3186    2.2586    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138   -0.3239   -0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969    0.5283   -1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -0.3585   -1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -0.2995   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -0.5964    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960   -0.5429    2.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996   -0.2075    2.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827    0.0838    1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    0.4242    1.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251    0.0317    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    0.3281   -0.9100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602   -0.9721    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942   -2.6524   -0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262   -1.9878    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6010   -3.6319    0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -2.3478    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085   -2.4915   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -0.2256   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -0.1943    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134    1.7987   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355    2.1344   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    3.5981   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2512    2.6146    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117    1.7720    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012    3.2678    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    1.7958    0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3488   -1.1294   -1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404    0.7042   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841    1.4481   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155    0.0091   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -1.4143   -1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -0.7742    2.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555   -0.1692    3.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4146    0.6287    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    0.3294   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958   -2.0849    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335   -0.7639    1.3870 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
 12 19  1  0
 19  8  1  0
 17 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(N,N-Dipropyl)amino-5,6-dihydroxytetralin	HMDB
2-(N,N-Dipropyl)amino-5,6-dihydroxytetralin, (+-)-isomer	HMDB
2-(N,N-Dipropyl)amino-5,6-dihydroxytetralin, (R)-isomer	HMDB
2-(N,N-Dipropyl)amino-5,6-dihydroxytetralin, (S)-isomer	HMDB
2-(N,N-Dipropyl)amino-5,6-dihydroxytetralin, hydrobromide	HMDB
2-(N,N-Dipropyl)amino-5,6-dihydroxytetralin, hydrochloride	HMDB
2-(N,N-Dipropyl)amino-5,6-dihydroxytetralin, hydrochloride, (+-)-isomer	HMDB
5,6-Dihydroxy-2-N,N-dipropylaminotetralin	HMDB
N,N-Dipropyl-5,6-adtn	HMDB
TL 102 (Pharmaceutical)	HMDB

Chemical Formula

C₁₆H₂₅NO₂

Average Molecular Weight

263.381

Monoisotopic Molecular Weight

263.188529049

IUPAC Name

6-(dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol

Traditional Name

6-(dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol

CAS Registry Number

Not Available

SMILES

CCCN(CCC)C1CCC2=C(C1)C=CC(O)=C2O

InChI Identifier

InChI=1S/C16H25NO2/c1-3-9-17(10-4-2)13-6-7-14-12(11-13)5-8-15(18)16(14)19/h5,8,13,18-19H,3-4,6-7,9-11H2,1-2H3

InChI Key

JQHSYAQISCFWOK-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

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	3.57	ALOGPS
logP	2.73	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	10.91	ChemAxon
pKa (Strongest Basic)	9.48	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	5	ChemAxon
Refractivity	79.44 m³·mol⁻¹	ChemAxon
Polarizability	31.44 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]+	164.592	30932474
DeepCCS	[M-H]-	162.234	30932474
DeepCCS	[M-2H]-	195.12	30932474
DeepCCS	[M+Na]+	170.827	30932474
AllCCS	[M+H]+	165.9	32859911
AllCCS	[M+H-H2O]+	162.6	32859911
AllCCS	[M+NH4]+	169.0	32859911
AllCCS	[M+Na]+	169.9	32859911
AllCCS	[M-H]-	167.4	32859911
AllCCS	[M+Na-2H]-	167.8	32859911
AllCCS	[M+HCOO]-	168.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol	CCCN(CCC)C1CCC2=C(C1)C=CC(O)=C2O	3388.1	Standard polar	33892256
6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol	CCCN(CCC)C1CCC2=C(C1)C=CC(O)=C2O	2207.2	Standard non polar	33892256
6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol	CCCN(CCC)C1CCC2=C(C1)C=CC(O)=C2O	2240.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01yo-8960000000-e5b325c52baa643841c1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol 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-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol 10V, Positive-QTOF	splash10-03di-0290000000-3abd46a322da6e3512ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol 20V, Positive-QTOF	splash10-03di-0290000000-df4b3cff2f6928e8a7a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol 40V, Positive-QTOF	splash10-05g0-3900000000-9446a4a4311807b19f6c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol 10V, Negative-QTOF	splash10-03di-0090000000-e8d94dab223892cfa1ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol 20V, Negative-QTOF	splash10-03di-0590000000-9d24e798198996670838	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol 40V, Negative-QTOF	splash10-01td-1930000000-43c46dcc5e839b198e7b	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

108962

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122167

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-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol (HMDB0244949)

MOL for HMDB0244949 (6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol)

3D MOL for HMDB0244949 (6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol)

3D SDF for HMDB0244949 (6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol)

3D-SDF for HMDB0244949 (6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol)

PDB for HMDB0244949 (6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol)

3D PDB for HMDB0244949 (6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol)

SMILES for HMDB0244949 (6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol)

INCHI for HMDB0244949 (6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol)

Structure for HMDB0244949 (6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol)

3D Structure for HMDB0244949 (6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-1,2-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra