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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:27:08 UTC

Update Date

2021-09-26 23:18:22 UTC

HMDB ID

HMDB0260305

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol, also known as 2-(N,N-dipropyl)amino-6,7-dihydroxytetralin or 6,7-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-2,3-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-(dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-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-2,3-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

HMDB0260305
     RDKit          3D
6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol
 44 45  0  0  0  0  0  0  0  0999 V2000
   -3.6049    2.9567    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    1.7980    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3993    1.0705   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987    0.0392   -0.2714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673   -1.1200    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -2.0339   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988   -3.3127    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672    0.2494   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -0.7806   -1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878   -1.5069   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -0.5681   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382   -0.7671   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219    0.1509   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832    0.0048   -0.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4099    1.2377    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3057    2.1558    1.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    1.3948    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    0.4995    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    0.6562    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007    3.9276    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771    3.0502   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594    2.8504    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    2.1926    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524    1.0945    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    0.8002   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    1.8430   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996   -0.8824    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941   -1.7729    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605   -1.4622   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118   -2.2624   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708   -3.5866    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -3.2871    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733   -4.1794   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    1.1984   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839   -0.4010   -2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -1.5606   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -2.0654   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -2.2460   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056   -1.6161   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5310   -0.7870   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044    2.9499    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    2.2281    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373    1.7631    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    0.0869    1.3179 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  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19  8  1  0
 18 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
 12 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
M  END


  Mrv1652309122102272D          

 19 20  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260305

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN(CCC)C1CCC2=CC(O)=C(O)C=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO2/c1-3-7-17(8-4-2)14-6-5-12-10-15(18)16(19)11-13(12)9-14/h10-11,14,18-19H,3-9H2,1-2H3

> <INCHI_KEY>
YNJJGTRJAAGQAD-UHFFFAOYSA-N

> <FORMULA>
C16H25NO2

> <MOLECULAR_WEIGHT>
263.381

> <EXACT_MASS>
263.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.6373317523579

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
2.7286533543409854

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.073186091123766

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.895391337748675

> <JCHEM_PKA_STRONGEST_BASIC>
9.456621904947326

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
79.4435

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.37e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260305
     RDKit          3D
6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol
 44 45  0  0  0  0  0  0  0  0999 V2000
   -3.6049    2.9567    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    1.7980    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3993    1.0705   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987    0.0392   -0.2714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673   -1.1200    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -2.0339   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988   -3.3127    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672    0.2494   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -0.7806   -1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878   -1.5069   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -0.5681   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382   -0.7671   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219    0.1509   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832    0.0048   -0.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4099    1.2377    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3057    2.1558    1.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    1.3948    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    0.4995    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    0.6562    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007    3.9276    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771    3.0502   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594    2.8504    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    2.1926    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524    1.0945    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    0.8002   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    1.8430   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996   -0.8824    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941   -1.7729    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605   -1.4622   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118   -2.2624   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708   -3.5866    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -3.2871    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733   -4.1794   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    1.1984   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839   -0.4010   -2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -1.5606   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -2.0654   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -2.2460   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056   -1.6161   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5310   -0.7870   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044    2.9499    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    2.2281    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373    1.7631    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    0.0869    1.3179 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  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19  8  1  0
 18 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
 12 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       9.336  -5.390   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002 -13.860   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   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16    8                                                       
CONECT   18   14                                                            
CONECT   19   13                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0260305
HETATM    1  C1  UNL     1      -3.605   2.957   0.661  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.645   1.798   0.864  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.399   1.070  -0.467  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.499   0.039  -0.271  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.767  -1.120   0.428  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.788  -2.034  -0.247  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.999  -3.313   0.508  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.167   0.249  -0.750  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.389  -0.781  -1.654  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.588  -1.507  -1.083  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.591  -0.568  -0.542  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.938  -0.767  -0.780  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.822   0.151  -0.254  1.00  0.00           C  
HETATM   14  O1  UNL     1       6.183   0.005  -0.463  1.00  0.00           O  
HETATM   15  C13 UNL     1       4.410   1.238   0.488  1.00  0.00           C  
HETATM   16  O2  UNL     1       5.306   2.156   1.013  1.00  0.00           O  
HETATM   17  C14 UNL     1       3.047   1.395   0.701  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.133   0.499   0.191  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.694   0.656   0.414  1.00  0.00           C  
HETATM   20  H1  UNL     1      -3.101   3.928   0.944  1.00  0.00           H  
HETATM   21  H2  UNL     1      -3.777   3.050  -0.423  1.00  0.00           H  
HETATM   22  H3  UNL     1      -4.559   2.850   1.174  1.00  0.00           H  
HETATM   23  H4  UNL     1      -1.717   2.193   1.286  1.00  0.00           H  
HETATM   24  H5  UNL     1      -3.052   1.095   1.626  1.00  0.00           H  
HETATM   25  H6  UNL     1      -3.424   0.800  -0.812  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.973   1.843  -1.170  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.200  -0.882   1.437  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.894  -1.773   0.647  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.761  -1.462  -0.183  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.512  -2.262  -1.273  1.00  0.00           H  
HETATM   31  H12 UNL     1      -4.071  -3.587   0.425  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.645  -3.287   1.539  1.00  0.00           H  
HETATM   33  H14 UNL     1      -2.473  -4.179  -0.012  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.245   1.198  -1.382  1.00  0.00           H  
HETATM   35  H16 UNL     1       0.684  -0.401  -2.655  1.00  0.00           H  
HETATM   36  H17 UNL     1      -0.370  -1.561  -1.862  1.00  0.00           H  
HETATM   37  H18 UNL     1       2.059  -2.065  -1.914  1.00  0.00           H  
HETATM   38  H19 UNL     1       1.311  -2.246  -0.315  1.00  0.00           H  
HETATM   39  H20 UNL     1       4.306  -1.616  -1.358  1.00  0.00           H  
HETATM   40  H21 UNL     1       6.531  -0.787  -1.017  1.00  0.00           H  
HETATM   41  H22 UNL     1       5.104   2.950   1.563  1.00  0.00           H  
HETATM   42  H23 UNL     1       2.646   2.228   1.265  1.00  0.00           H  
HETATM   43  H24 UNL     1       0.537   1.763   0.607  1.00  0.00           H  
HETATM   44  H25 UNL     1       0.366   0.087   1.318  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   18
CONECT   12   13   39
CONECT   13   14   15   15
CONECT   14   40
CONECT   15   16   17
CONECT   16   41
CONECT   17   18   18   42
CONECT   18   19
CONECT   19   43   44
END

HMDB0260305
     RDKit          3D
6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol
 44 45  0  0  0  0  0  0  0  0999 V2000
   -3.6049    2.9567    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    1.7980    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3993    1.0705   -0.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987    0.0392   -0.2714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673   -1.1200    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -2.0339   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988   -3.3127    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1672    0.2494   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -0.7806   -1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878   -1.5069   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906   -0.5681   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382   -0.7671   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219    0.1509   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1832    0.0048   -0.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4099    1.2377    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3057    2.1558    1.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    1.3948    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    0.4995    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    0.6562    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007    3.9276    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771    3.0502   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5594    2.8504    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    2.1926    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524    1.0945    1.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    0.8002   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    1.8430   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996   -0.8824    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941   -1.7729    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605   -1.4622   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118   -2.2624   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708   -3.5866    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454   -3.2871    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733   -4.1794   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    1.1984   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839   -0.4010   -2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3700   -1.5606   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -2.0654   -1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109   -2.2460   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056   -1.6161   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5310   -0.7870   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044    2.9499    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    2.2281    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373    1.7631    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    0.0869    1.3179 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  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19  8  1  0
 18 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
 12 39  1  0
 14 40  1  0
 16 41  1  0
 17 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-6,7-dihydroxytetralin	HMDB
2-(N,N-Dipropyl)amino-6,7-dihydroxytetralin hydrobromide	HMDB
6,7-Dihydroxy-2-N,N-dipropylaminotetralin	HMDB
N,N-Dipropyl-6,7-adtn	HMDB

Chemical Formula

C₁₆H₂₅NO₂

Average Molecular Weight

263.381

Monoisotopic Molecular Weight

263.188529049

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCN(CCC)C1CCC2=CC(O)=C(O)C=C2C1

InChI Identifier

InChI=1S/C16H25NO2/c1-3-7-17(8-4-2)14-6-5-12-10-15(18)16(19)11-13(12)9-14/h10-11,14,18-19H,3-9H2,1-2H3

InChI Key

YNJJGTRJAAGQAD-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)

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	3.62	ALOGPS
logP	2.73	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	10.9	ChemAxon
pKa (Strongest Basic)	9.46	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	31.64 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
AllCCS	[M+H]+	165.904	32859911
AllCCS	[M+H-H2O]+	162.555	32859911
AllCCS	[M+Na]+	169.902	32859911
AllCCS	[M+NH4]+	169.009	32859911
AllCCS	[M-H]-	167.422	32859911
AllCCS	[M+Na-2H]-	167.835	32859911
AllCCS	[M+HCOO]-	168.405	32859911
DeepCCS	[M+H]+	166.716	30932474
DeepCCS	[M-H]-	164.358	30932474
DeepCCS	[M-2H]-	197.244	30932474
DeepCCS	[M+Na]+	172.931	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.03 minutes	32390414
Predicted by Siyang on May 30, 2022	10.2999 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.22 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1012.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	190.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	150.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	148.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	75.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	424.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	376.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	265.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	740.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	329.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	978.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	208.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	265.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	386.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	407.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	35.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol	CCCN(CCC)C1CCC2=CC(O)=C(O)C=C2C1	3410.5	Standard polar	33892256
6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol	CCCN(CCC)C1CCC2=CC(O)=C(O)C=C2C1	2187.7	Standard non polar	33892256
6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol	CCCN(CCC)C1CCC2=CC(O)=C(O)C=C2C1	2296.6	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-2,3-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01px-8960000000-674b10e2911dc88e8f35	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-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-2,3-diol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	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

111474

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

125246

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-2,3-diol (HMDB0260305)

MOL for HMDB0260305 (6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol)

3D MOL for HMDB0260305 (6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol)

3D SDF for HMDB0260305 (6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol)

3D-SDF for HMDB0260305 (6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol)

PDB for HMDB0260305 (6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol)

3D PDB for HMDB0260305 (6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol)

SMILES for HMDB0260305 (6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol)

INCHI for HMDB0260305 (6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol)

Structure for HMDB0260305 (6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol)

3D Structure for HMDB0260305 (6-(Dipropylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra